Molecule SMILES: O=CC1C2CC2C11CO1
Rotational constants A, B, C (GHz): 2.14049, 1.88417, 1.28003
Dipole moment mu (Debye): 2.3483
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1016.1055
Zero-point vibrational energy (Hartree): 0.134481
Internal energy at 0 K (Hartree): -421.775643
Internal energy at 298.15 K (Hartree): -421.767673
Enthalpy at 298.15 K (Hartree): -421.766729
Free energy at 298.15 K (Hartree): -421.808898
Heat capacity at 298.15 K (cal/mol K): 29.81
Atomization energy at 0 K (kcal/mol): -1704.8773195731
Atomization energy at 298.15 K (kcal/mol): -1714.9858620541
Atomization enthalpy at 298.15 K (kcal/mol): -1724.468778062
Atomization free energy at 298.15 K (kcal/mol): -1589.6051712911