Molecule SMILES: OC1CC2NC1C2=O
Rotational constants A, B, C (GHz): 2.98924, 2.31175, 1.82455
Dipole moment mu (Debye): 4.6195
Isotropic polarizability alpha (Bohr^3): 60.45
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 767.167
Zero-point vibrational energy (Hartree): 0.120131
Internal energy at 0 K (Hartree): -399.773169
Internal energy at 298.15 K (Hartree): -399.766526
Enthalpy at 298.15 K (Hartree): -399.765582
Free energy at 298.15 K (Hartree): -399.803861
Heat capacity at 298.15 K (cal/mol K): 25.784
Atomization energy at 0 K (kcal/mol): -1458.568741911
Atomization energy at 298.15 K (kcal/mol): -1467.731628329
Atomization enthalpy at 298.15 K (kcal/mol): -1476.029179836
Atomization free energy at 298.15 K (kcal/mol): -1357.192780434