Molecule SMILES: O=CC1C=CC2CC1C2
Rotational constants A, B, C (GHz): 3.4182, 1.28599, 1.13846
Dipole moment mu (Debye): 3.0041
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1117.2966
Zero-point vibrational energy (Hartree): 0.161055
Internal energy at 0 K (Hartree): -385.89261
Internal energy at 298.15 K (Hartree): -385.885085
Enthalpy at 298.15 K (Hartree): -385.884141
Free energy at 298.15 K (Hartree): -385.925159
Heat capacity at 298.15 K (cal/mol K): 29.62
Atomization energy at 0 K (kcal/mol): -1914.608397625
Atomization energy at 298.15 K (kcal/mol): -1926.773914608
Atomization enthalpy at 298.15 K (kcal/mol): -1937.442822626
Atomization free energy at 298.15 K (kcal/mol): -1785.7782898891