Molecule SMILES: C1CC2C3C=CC(=C1)C23
Rotational constants A, B, C (GHz): 3.0061, 1.94099, 1.46872
Dipole moment mu (Debye): 0.6903
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 934.6163
Zero-point vibrational energy (Hartree): 0.162856
Internal energy at 0 K (Hartree): -348.729913
Internal energy at 298.15 K (Hartree): -348.72341
Enthalpy at 298.15 K (Hartree): -348.722466
Free energy at 298.15 K (Hartree): -348.760279
Heat capacity at 298.15 K (cal/mol K): 28.177
Atomization energy at 0 K (kcal/mol): -1949.1904186151
Atomization energy at 298.15 K (kcal/mol): -1961.9978773051
Atomization enthalpy at 298.15 K (kcal/mol): -1972.666785323
Atomization free energy at 298.15 K (kcal/mol): -1819.2464824041