Molecule SMILES: CC(C)(C=O)C1CCC1
Rotational constants A, B, C (GHz): 2.27623, 1.23648, 1.11116
Dipole moment mu (Debye): 2.5324
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1278.4336
Zero-point vibrational energy (Hartree): 0.203631
Internal energy at 0 K (Hartree): -388.296933
Internal energy at 298.15 K (Hartree): -388.286711
Enthalpy at 298.15 K (Hartree): -388.285766
Free energy at 298.15 K (Hartree): -388.332451
Heat capacity at 298.15 K (cal/mol K): 37.807
Atomization energy at 0 K (kcal/mol): -2167.6394792041
Atomization energy at 298.15 K (kcal/mol): -2181.6668153901
Atomization enthalpy at 298.15 K (kcal/mol): -2194.707079919
Atomization free energy at 298.15 K (kcal/mol): -2013.930522145