Molecule SMILES: O=C1CC(=O)C2CCC12
Rotational constants A, B, C (GHz): 2.24999, 1.82107, 1.14099
Dipole moment mu (Debye): 2.6248
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1055.8237
Zero-point vibrational energy (Hartree): 0.136123
Internal energy at 0 K (Hartree): -421.862814
Internal energy at 298.15 K (Hartree): -421.855077
Enthalpy at 298.15 K (Hartree): -421.854133
Free energy at 298.15 K (Hartree): -421.896078
Heat capacity at 298.15 K (cal/mol K): 29.104
Atomization energy at 0 K (kcal/mol): -1759.5779066121
Atomization energy at 298.15 K (kcal/mol): -1769.8326586901
Atomization enthalpy at 298.15 K (kcal/mol): -1779.315574698
Atomization free energy at 298.15 K (kcal/mol): -1644.311405911