Molecule SMILES: O=CC(=O)C1C2CCN12
Rotational constants A, B, C (GHz): 3.68851, 1.17511, 1.02593
Dipole moment mu (Debye): 1.8501
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.1
HOMO-LUMO gap (Hartree): 0.1473
Electronic spatial extent r2 (Bohr^2): 1157.0537
Zero-point vibrational energy (Hartree): 0.123439
Internal energy at 0 K (Hartree): -437.846487
Internal energy at 298.15 K (Hartree): -437.838505
Enthalpy at 298.15 K (Hartree): -437.837561
Free energy at 298.15 K (Hartree): -437.879771
Heat capacity at 298.15 K (cal/mol K): 29.139
Atomization energy at 0 K (kcal/mol): -1600.7283958251
Atomization energy at 298.15 K (kcal/mol): -1609.940227945
Atomization enthalpy at 298.15 K (kcal/mol): -1618.830147948
Atomization free energy at 298.15 K (kcal/mol): -1491.851819271