Molecule SMILES: C1CC1NC(=O)NC=O
Rotational constants A, B, C (GHz): 5.81378, 0.75779, 0.69937
Dipole moment mu (Debye): 6.1778
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1578.1685
Zero-point vibrational energy (Hartree): 0.135363
Internal energy at 0 K (Hartree): -455.181228
Internal energy at 298.15 K (Hartree): -455.171961
Enthalpy at 298.15 K (Hartree): -455.171016
Free energy at 298.15 K (Hartree): -455.216652
Heat capacity at 298.15 K (cal/mol K): 32.481
Atomization energy at 0 K (kcal/mol): -1661.834594736
Atomization energy at 298.15 K (kcal/mol): -1671.128003026
Atomization enthalpy at 298.15 K (kcal/mol): -1680.610291525
Atomization free energy at 298.15 K (kcal/mol): -1547.307299637