Molecule SMILES: CCC1C=CC(C)C1C
Rotational constants A, B, C (GHz): 3.16351, 1.05141, 0.87524
Dipole moment mu (Debye): 0.1969
Isotropic polarizability alpha (Bohr^3): 94.38
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1466.4073
Zero-point vibrational energy (Hartree): 0.229069
Internal energy at 0 K (Hartree): -352.377966
Internal energy at 298.15 K (Hartree): -352.368038
Enthalpy at 298.15 K (Hartree): -352.367094
Free energy at 298.15 K (Hartree): -352.412243
Heat capacity at 298.15 K (cal/mol K): 38.634
Atomization energy at 0 K (kcal/mol): -2354.8216488501
Atomization energy at 298.15 K (kcal/mol): -2370.8112056791
Atomization enthalpy at 298.15 K (kcal/mol): -2385.038089727
Atomization free energy at 298.15 K (kcal/mol): -2187.219015022