Molecule SMILES: OC12CC1(CCC2)C=O
Rotational constants A, B, C (GHz): 2.73764, 1.58791, 1.23059
Dipole moment mu (Debye): 3.0576
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1055.4648
Zero-point vibrational energy (Hartree): 0.159652
Internal energy at 0 K (Hartree): -423.04679
Internal energy at 298.15 K (Hartree): -423.03879
Enthalpy at 298.15 K (Hartree): -423.037846
Free energy at 298.15 K (Hartree): -423.078768
Heat capacity at 298.15 K (cal/mol K): 32.031
Atomization energy at 0 K (kcal/mol): -1874.6818824821
Atomization energy at 298.15 K (kcal/mol): -1886.5487051811
Atomization enthalpy at 298.15 K (kcal/mol): -1897.217613199
Atomization free energy at 298.15 K (kcal/mol): -1745.2374434351