Molecule SMILES: COC(=N)N1CC1C=O
Rotational constants A, B, C (GHz): 2.77022, 1.28583, 1.15891
Dipole moment mu (Debye): 2.8245
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1138.1299
Zero-point vibrational energy (Hartree): 0.13413
Internal energy at 0 K (Hartree): -455.124122
Internal energy at 298.15 K (Hartree): -455.1149
Enthalpy at 298.15 K (Hartree): -455.113956
Free energy at 298.15 K (Hartree): -455.158834
Heat capacity at 298.15 K (cal/mol K): 32.27
Atomization energy at 0 K (kcal/mol): -1626.000065782
Atomization energy at 298.15 K (kcal/mol): -1635.321711977
Atomization enthalpy at 298.15 K (kcal/mol): -1644.804627985
Atomization free energy at 298.15 K (kcal/mol): -1511.025984275