Molecule SMILES: CC(C=O)C1CCC1C
Rotational constants A, B, C (GHz): 2.23558, 1.27889, 0.91866
Dipole moment mu (Debye): 2.5839
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1358.2892
Zero-point vibrational energy (Hartree): 0.204188
Internal energy at 0 K (Hartree): -388.298129
Internal energy at 298.15 K (Hartree): -388.288033
Enthalpy at 298.15 K (Hartree): -388.287089
Free energy at 298.15 K (Hartree): -388.333389
Heat capacity at 298.15 K (cal/mol K): 37.308
Atomization energy at 0 K (kcal/mol): -2168.3899799681
Atomization energy at 298.15 K (kcal/mol): -2182.496382288
Atomization enthalpy at 298.15 K (kcal/mol): -2195.537274326
Atomization free energy at 298.15 K (kcal/mol): -2014.519125587