Molecule SMILES: CC(=NO)CNC=O
Rotational constants A, B, C (GHz): 5.18166, 0.96541, 0.82197
Dipole moment mu (Debye): 3.7818
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1317.2049
Zero-point vibrational energy (Hartree): 0.12826
Internal energy at 0 K (Hartree): -417.047906
Internal energy at 298.15 K (Hartree): -417.03859
Enthalpy at 298.15 K (Hartree): -417.037646
Free energy at 298.15 K (Hartree): -417.083507
Heat capacity at 298.15 K (cal/mol K): 31.524
Atomization energy at 0 K (kcal/mol): -1482.0218907861
Atomization energy at 298.15 K (kcal/mol): -1490.395370882
Atomization enthalpy at 298.15 K (kcal/mol): -1499.285918394
Atomization free energy at 298.15 K (kcal/mol): -1376.732783185