Molecule SMILES: C1C(=NO)CNC1=O
Rotational constants A, B, C (GHz): 6.17811, 1.2822, 1.07599
Dipole moment mu (Debye): 3.3688
Isotropic polarizability alpha (Bohr^3): 61.51
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1012.9119
Zero-point vibrational energy (Hartree): 0.107587
Internal energy at 0 K (Hartree): -415.863473
Internal energy at 298.15 K (Hartree): -415.856091
Enthalpy at 298.15 K (Hartree): -415.855147
Free energy at 298.15 K (Hartree): -415.895605
Heat capacity at 298.15 K (cal/mol K): 26.957
Atomization energy at 0 K (kcal/mol): -1366.631143303
Atomization energy at 298.15 K (kcal/mol): -1374.441120317
Atomization enthalpy at 298.15 K (kcal/mol): -1382.145675819
Atomization free energy at 298.15 K (kcal/mol): -1272.536168753