Molecule SMILES: OC(C=O)C1CC(=N)O1
Rotational constants A, B, C (GHz): 4.21515, 0.93155, 0.8042
Dipole moment mu (Debye): 0.6835
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1356.7113
Zero-point vibrational energy (Hartree): 0.12265
Internal energy at 0 K (Hartree): -475.024504
Internal energy at 298.15 K (Hartree): -475.015933
Enthalpy at 298.15 K (Hartree): -475.014989
Free energy at 298.15 K (Hartree): -475.058623
Heat capacity at 298.15 K (cal/mol K): 30.895
Atomization energy at 0 K (kcal/mol): -1575.7598127151
Atomization energy at 298.15 K (kcal/mol): -1584.601414525
Atomization enthalpy at 298.15 K (kcal/mol): -1593.491334528
Atomization free energy at 298.15 K (kcal/mol): -1467.1511825041