Molecule SMILES: O=CC1C2C1C1CC2C1
Rotational constants A, B, C (GHz): 4.791, 1.02498, 1.01813
Dipole moment mu (Debye): 3.5653
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1221.7004
Zero-point vibrational energy (Hartree): 0.161466
Internal energy at 0 K (Hartree): -385.861257
Internal energy at 298.15 K (Hartree): -385.854189
Enthalpy at 298.15 K (Hartree): -385.853245
Free energy at 298.15 K (Hartree): -385.892856
Heat capacity at 298.15 K (cal/mol K): 28.732
Atomization energy at 0 K (kcal/mol): -1894.9341079481
Atomization energy at 298.15 K (kcal/mol): -1907.386396544
Atomization enthalpy at 298.15 K (kcal/mol): -1918.055304562
Atomization free energy at 298.15 K (kcal/mol): -1765.507866662