Molecule SMILES: CC12NC(=O)CC1C2O
Rotational constants A, B, C (GHz): 2.42327, 1.53499, 1.27352
Dipole moment mu (Debye): 3.6927
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1064.2548
Zero-point vibrational energy (Hartree): 0.147511
Internal energy at 0 K (Hartree): -439.11656
Internal energy at 298.15 K (Hartree): -439.107996
Enthalpy at 298.15 K (Hartree): -439.107052
Free energy at 298.15 K (Hartree): -439.149508
Heat capacity at 298.15 K (cal/mol K): 32.818
Atomization energy at 0 K (kcal/mol): -1769.859014068
Atomization energy at 298.15 K (kcal/mol): -1780.482741438
Atomization enthalpy at 298.15 K (kcal/mol): -1790.558653451
Atomization free energy at 298.15 K (kcal/mol): -1647.400632718