Molecule SMILES: O=C1CC2NC2C1=O
Rotational constants A, B, C (GHz): 3.22657, 2.35597, 1.54804
Dipole moment mu (Debye): 5.5207
Isotropic polarizability alpha (Bohr^3): 58.27
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0847
HOMO-LUMO gap (Hartree): 0.1489
Electronic spatial extent r2 (Bohr^2): 781.6076
Zero-point vibrational energy (Hartree): 0.096079
Internal energy at 0 K (Hartree): -398.602659
Internal energy at 298.15 K (Hartree): -398.596216
Enthalpy at 298.15 K (Hartree): -398.595272
Free energy at 298.15 K (Hartree): -398.633465
Heat capacity at 298.15 K (cal/mol K): 24.169
Atomization energy at 0 K (kcal/mol): -1351.914802235
Atomization energy at 298.15 K (kcal/mol): -1359.426084965
Atomization enthalpy at 298.15 K (kcal/mol): -1366.537644462
Atomization free energy at 298.15 K (kcal/mol): -1263.9813385561