Molecule SMILES: NC(=O)C12CC1C(=O)C2
Rotational constants A, B, C (GHz): 3.47351, 1.18302, 1.01887
Dipole moment mu (Debye): 3.5609
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1152.7773
Zero-point vibrational energy (Hartree): 0.123868
Internal energy at 0 K (Hartree): -437.912957
Internal energy at 298.15 K (Hartree): -437.90467
Enthalpy at 298.15 K (Hartree): -437.903726
Free energy at 298.15 K (Hartree): -437.946181
Heat capacity at 298.15 K (cal/mol K): 31.114
Atomization energy at 0 K (kcal/mol): -1642.4389190551
Atomization energy at 298.15 K (kcal/mol): -1651.4593609301
Atomization enthalpy at 298.15 K (kcal/mol): -1660.349280933
Atomization free energy at 298.15 K (kcal/mol): -1533.524691961