Molecule SMILES: CC1CC1(C)CCC=O
Rotational constants A, B, C (GHz): 4.19531, 0.67358, 0.64537
Dipole moment mu (Debye): 2.9282
Isotropic polarizability alpha (Bohr^3): 88.04
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1812.7026
Zero-point vibrational energy (Hartree): 0.20268
Internal energy at 0 K (Hartree): -388.297698
Internal energy at 298.15 K (Hartree): -388.286901
Enthalpy at 298.15 K (Hartree): -388.285957
Free energy at 298.15 K (Hartree): -388.334362
Heat capacity at 298.15 K (cal/mol K): 38.776
Atomization energy at 0 K (kcal/mol): -2168.1195235891
Atomization energy at 298.15 K (kcal/mol): -2181.7860421001
Atomization enthalpy at 298.15 K (kcal/mol): -2194.826934138
Atomization free energy at 298.15 K (kcal/mol): -2015.1296918441