Molecule SMILES: CC1C(O)C23CC(C2)C13
Rotational constants A, B, C (GHz): 2.71701, 1.55854, 1.30442
Dipole moment mu (Debye): 1.4587
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1075.203
Zero-point vibrational energy (Hartree): 0.182911
Internal energy at 0 K (Hartree): -386.967194
Internal energy at 298.15 K (Hartree): -386.958978
Enthalpy at 298.15 K (Hartree): -386.958034
Free energy at 298.15 K (Hartree): -386.999516
Heat capacity at 298.15 K (cal/mol K): 33.064
Atomization energy at 0 K (kcal/mol): -1961.0679089671
Atomization energy at 298.15 K (kcal/mol): -1974.576922719
Atomization enthalpy at 298.15 K (kcal/mol): -1986.431822747
Atomization free energy at 298.15 K (kcal/mol): -1818.724394916