Molecule SMILES: O=CC1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.45574, 1.87781, 1.67613
Dipole moment mu (Debye): 2.7253
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 801.0526
Zero-point vibrational energy (Hartree): 0.131142
Internal energy at 0 K (Hartree): -346.555478
Internal energy at 298.15 K (Hartree): -346.549058
Enthalpy at 298.15 K (Hartree): -346.548114
Free energy at 298.15 K (Hartree): -346.586214
Heat capacity at 298.15 K (cal/mol K): 24.964
Atomization energy at 0 K (kcal/mol): -1607.245704299
Atomization energy at 298.15 K (kcal/mol): -1617.4383329861
Atomization enthalpy at 298.15 K (kcal/mol): -1626.328880498
Atomization free energy at 298.15 K (kcal/mol): -1499.776002923