Molecule SMILES: C(CO)N=C(C=O)N
Rotational constants A, B, C (GHz): 5.15124, 0.94747, 0.82708
Dipole moment mu (Debye): 2.7775
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1322.1281
Zero-point vibrational energy (Hartree): 0.12914
Internal energy at 0 K (Hartree): -417.068763
Internal energy at 298.15 K (Hartree): -417.059835
Enthalpy at 298.15 K (Hartree): -417.058891
Free energy at 298.15 K (Hartree): -417.103017
Heat capacity at 298.15 K (cal/mol K): 31.335
Atomization energy at 0 K (kcal/mol): -1495.109845999
Atomization energy at 298.15 K (kcal/mol): -1503.726799587
Atomization enthalpy at 298.15 K (kcal/mol): -1512.617347099
Atomization free energy at 298.15 K (kcal/mol): -1388.975483775