Molecule SMILES: CN1CC(NC=O)C1=O
Rotational constants A, B, C (GHz): 3.54086, 1.00226, 0.82794
Dipole moment mu (Debye): 2.4036
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1361.0917
Zero-point vibrational energy (Hartree): 0.135643
Internal energy at 0 K (Hartree): -455.188678
Internal energy at 298.15 K (Hartree): -455.17933
Enthalpy at 298.15 K (Hartree): -455.178386
Free energy at 298.15 K (Hartree): -455.224247
Heat capacity at 298.15 K (cal/mol K): 31.86
Atomization energy at 0 K (kcal/mol): -1666.509536786
Atomization energy at 298.15 K (kcal/mol): -1675.752116847
Atomization enthalpy at 298.15 K (kcal/mol): -1685.235032855
Atomization free energy at 298.15 K (kcal/mol): -1552.073230492