Molecule SMILES: CN=C(C=O)NCC=O
Rotational constants A, B, C (GHz): 3.43271, 0.80202, 0.70327
Dipole moment mu (Debye): 2.2216
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0783
HOMO-LUMO gap (Hartree): 0.1552
Electronic spatial extent r2 (Bohr^2): 1568.8181
Zero-point vibrational energy (Hartree): 0.131701
Internal energy at 0 K (Hartree): -455.14708
Internal energy at 298.15 K (Hartree): -455.136598
Enthalpy at 298.15 K (Hartree): -455.135654
Free energy at 298.15 K (Hartree): -455.184594
Heat capacity at 298.15 K (cal/mol K): 34.804
Atomization energy at 0 K (kcal/mol): -1640.406417404
Atomization energy at 298.15 K (kcal/mol): -1648.937402259
Atomization enthalpy at 298.15 K (kcal/mol): -1658.420318267
Atomization free energy at 298.15 K (kcal/mol): -1527.190616115