Molecule SMILES: C1C2C3CC=CC=C1C23
Rotational constants A, B, C (GHz): 3.00807, 1.88677, 1.40739
Dipole moment mu (Debye): 0.6507
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 955.8691
Zero-point vibrational energy (Hartree): 0.161917
Internal energy at 0 K (Hartree): -348.703106
Internal energy at 298.15 K (Hartree): -348.696368
Enthalpy at 298.15 K (Hartree): -348.695424
Free energy at 298.15 K (Hartree): -348.733648
Heat capacity at 298.15 K (cal/mol K): 28.858
Atomization energy at 0 K (kcal/mol): -1932.368784852
Atomization energy at 298.15 K (kcal/mol): -1945.0287789271
Atomization enthalpy at 298.15 K (kcal/mol): -1955.697686945
Atomization free energy at 298.15 K (kcal/mol): -1802.5352902251