Molecule SMILES: C(C=O)C(=O)N
Rotational constants A, B, C (GHz): 8.23674, 2.10689, 1.8256
Dipole moment mu (Debye): 3.7344
Isotropic polarizability alpha (Bohr^3): 44.18
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 637.4959
Zero-point vibrational energy (Hartree): 0.083052
Internal energy at 0 K (Hartree): -322.469844
Internal energy at 298.15 K (Hartree): -322.463011
Enthalpy at 298.15 K (Hartree): -322.462067
Free energy at 298.15 K (Hartree): -322.501174
Heat capacity at 298.15 K (cal/mol K): 22.336
Atomization energy at 0 K (kcal/mol): -1076.268296296
Atomization energy at 298.15 K (kcal/mol): -1081.75649001
Atomization enthalpy at 298.15 K (kcal/mol): -1087.683312515
Atomization free energy at 298.15 K (kcal/mol): -1006.917884143