Molecule SMILES: CC1C2CC2(C)C1C=O
Rotational constants A, B, C (GHz): 2.25215, 1.57033, 1.19591
Dipole moment mu (Debye): 2.6989
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1149.4381
Zero-point vibrational energy (Hartree): 0.18075
Internal energy at 0 K (Hartree): -387.0789
Internal energy at 298.15 K (Hartree): -387.069443
Enthalpy at 298.15 K (Hartree): -387.068499
Free energy at 298.15 K (Hartree): -387.113042
Heat capacity at 298.15 K (cal/mol K): 35.267
Atomization energy at 0 K (kcal/mol): -2031.164429321
Atomization energy at 298.15 K (kcal/mol): -2043.8947044041
Atomization enthalpy at 298.15 K (kcal/mol): -2055.749604432
Atomization free energy at 298.15 K (kcal/mol): -1889.9629816501