Molecule SMILES: OC12CC3CC1C2C3=O
Rotational constants A, B, C (GHz): 2.9116, 1.62864, 1.46607
Dipole moment mu (Debye): 2.3478
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 944.326
Zero-point vibrational energy (Hartree): 0.13805
Internal energy at 0 K (Hartree): -421.850092
Internal energy at 298.15 K (Hartree): -421.843238
Enthalpy at 298.15 K (Hartree): -421.842294
Free energy at 298.15 K (Hartree): -421.881004
Heat capacity at 298.15 K (cal/mol K): 28.393
Atomization energy at 0 K (kcal/mol): -1751.5947371141
Atomization energy at 298.15 K (kcal/mol): -1762.4035796391
Atomization enthalpy at 298.15 K (kcal/mol): -1771.886495647
Atomization free energy at 298.15 K (kcal/mol): -1634.852335245