Molecule SMILES: NC(=O)NC1CCC1O
Rotational constants A, B, C (GHz): 3.30809, 0.95546, 0.83001
Dipole moment mu (Debye): 3.5646
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1412.6737
Zero-point vibrational energy (Hartree): 0.15941
Internal energy at 0 K (Hartree): -456.369967
Internal energy at 298.15 K (Hartree): -456.360386
Enthalpy at 298.15 K (Hartree): -456.359441
Free energy at 298.15 K (Hartree): -456.405282
Heat capacity at 298.15 K (cal/mol K): 35.09
Atomization energy at 0 K (kcal/mol): -1779.927395973
Atomization energy at 298.15 K (kcal/mol): -1790.800871925
Atomization enthalpy at 298.15 K (kcal/mol): -1801.469152434
Atomization free energy at 298.15 K (kcal/mol): -1651.960740621