Molecule SMILES: COC12CC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.60385, 1.64988, 1.38102
Dipole moment mu (Debye): 1.8721
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 999.1264
Zero-point vibrational energy (Hartree): 0.135065
Internal energy at 0 K (Hartree): -421.798884
Internal energy at 298.15 K (Hartree): -421.790846
Enthalpy at 298.15 K (Hartree): -421.789902
Free energy at 298.15 K (Hartree): -421.831587
Heat capacity at 298.15 K (cal/mol K): 30.422
Atomization energy at 0 K (kcal/mol): -1719.4612562421
Atomization energy at 298.15 K (kcal/mol): -1729.5271281111
Atomization enthalpy at 298.15 K (kcal/mol): -1739.010044119
Atomization free energy at 298.15 K (kcal/mol): -1603.8427229921