Molecule SMILES: NC(=O)C1CC1C(N)=O
Rotational constants A, B, C (GHz): 2.47161, 1.32926, 1.07234
Dipole moment mu (Debye): 3.7272
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1154.2252
Zero-point vibrational energy (Hartree): 0.13622
Internal energy at 0 K (Hartree): -455.199263
Internal energy at 298.15 K (Hartree): -455.190136
Enthalpy at 298.15 K (Hartree): -455.189192
Free energy at 298.15 K (Hartree): -455.234305
Heat capacity at 298.15 K (cal/mol K): 33.551
Atomization energy at 0 K (kcal/mol): -1673.151719551
Atomization energy at 298.15 K (kcal/mol): -1682.532979101
Atomization enthalpy at 298.15 K (kcal/mol): -1692.015895109
Atomization free energy at 298.15 K (kcal/mol): -1558.3847160141