Molecule SMILES: NC(=O)C1C2CC(=O)C12
Rotational constants A, B, C (GHz): 2.86208, 1.41984, 1.19124
Dipole moment mu (Debye): 1.7575
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1047.9582
Zero-point vibrational energy (Hartree): 0.12391
Internal energy at 0 K (Hartree): -437.906191
Internal energy at 298.15 K (Hartree): -437.897929
Enthalpy at 298.15 K (Hartree): -437.896985
Free energy at 298.15 K (Hartree): -437.940056
Heat capacity at 298.15 K (cal/mol K): 30.738
Atomization energy at 0 K (kcal/mol): -1638.193193161
Atomization energy at 298.15 K (kcal/mol): -1647.229322761
Atomization enthalpy at 298.15 K (kcal/mol): -1656.119242764
Atomization free energy at 298.15 K (kcal/mol): -1529.681199336