Molecule SMILES: O=CC1=CC2CC1C=C2
Rotational constants A, B, C (GHz): 3.58963, 1.3519, 1.24286
Dipole moment mu (Debye): 3.3899
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1040.7319
Zero-point vibrational energy (Hartree): 0.138066
Internal energy at 0 K (Hartree): -384.696106
Internal energy at 298.15 K (Hartree): -384.689264
Enthalpy at 298.15 K (Hartree): -384.68832
Free energy at 298.15 K (Hartree): -384.727436
Heat capacity at 298.15 K (cal/mol K): 27.585
Atomization energy at 0 K (kcal/mol): -1791.642989003
Atomization energy at 298.15 K (kcal/mol): -1802.459989145
Atomization enthalpy at 298.15 K (kcal/mol): -1811.942905153
Atomization free energy at 298.15 K (kcal/mol): -1675.4189095681