Molecule SMILES: O=CC(=O)C1C2CCC12
Rotational constants A, B, C (GHz): 3.6345, 1.14549, 1.00509
Dipole moment mu (Debye): 1.8722
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0905
HOMO-LUMO gap (Hartree): 0.1494
Electronic spatial extent r2 (Bohr^2): 1193.5199
Zero-point vibrational energy (Hartree): 0.135214
Internal energy at 0 K (Hartree): -421.812912
Internal energy at 298.15 K (Hartree): -421.804788
Enthalpy at 298.15 K (Hartree): -421.803844
Free energy at 298.15 K (Hartree): -421.846382
Heat capacity at 298.15 K (cal/mol K): 29.958
Atomization energy at 0 K (kcal/mol): -1728.263952494
Atomization energy at 298.15 K (kcal/mol): -1738.275858589
Atomization enthalpy at 298.15 K (kcal/mol): -1747.758774597
Atomization free energy at 298.15 K (kcal/mol): -1613.126718647