Molecule SMILES: C(CO)NC=O
Rotational constants A, B, C (GHz): 10.82745, 1.75781, 1.61458
Dipole moment mu (Debye): 4.0088
Isotropic polarizability alpha (Bohr^3): 48.01
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 722.62
Zero-point vibrational energy (Hartree): 0.108023
Internal energy at 0 K (Hartree): -323.647099
Internal energy at 298.15 K (Hartree): -323.640154
Enthalpy at 298.15 K (Hartree): -323.63921
Free energy at 298.15 K (Hartree): -323.678439
Heat capacity at 298.15 K (cal/mol K): 23.171
Atomization energy at 0 K (kcal/mol): -1187.1547841771
Atomization energy at 298.15 K (kcal/mol): -1194.349802371
Atomization enthalpy at 298.15 K (kcal/mol): -1201.462616886
Atomization free energy at 298.15 K (kcal/mol): -1104.439685342