Molecule SMILES: CC1C(C)C1(C)C(C)=O
Rotational constants A, B, C (GHz): 2.31292, 1.14211, 1.1111
Dipole moment mu (Debye): 2.6948
Isotropic polarizability alpha (Bohr^3): 87.48
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1327.212
Zero-point vibrational energy (Hartree): 0.20261
Internal energy at 0 K (Hartree): -388.315069
Internal energy at 298.15 K (Hartree): -388.30409
Enthalpy at 298.15 K (Hartree): -388.303146
Free energy at 298.15 K (Hartree): -388.350968
Heat capacity at 298.15 K (cal/mol K): 40.071
Atomization energy at 0 K (kcal/mol): -2179.0199824281
Atomization energy at 298.15 K (kcal/mol): -2192.5722943011
Atomization enthalpy at 298.15 K (kcal/mol): -2205.613186339
Atomization free energy at 298.15 K (kcal/mol): -2025.5501062981