Molecule SMILES: OC1C2NC2CC1=O
Rotational constants A, B, C (GHz): 3.01221, 2.40472, 1.58034
Dipole moment mu (Debye): 4.5081
Isotropic polarizability alpha (Bohr^3): 60.12
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 799.5158
Zero-point vibrational energy (Hartree): 0.119696
Internal energy at 0 K (Hartree): -399.794182
Internal energy at 298.15 K (Hartree): -399.787224
Enthalpy at 298.15 K (Hartree): -399.786279
Free energy at 298.15 K (Hartree): -399.82563
Heat capacity at 298.15 K (cal/mol K): 26.418
Atomization energy at 0 K (kcal/mol): -1471.754588528
Atomization energy at 298.15 K (kcal/mol): -1480.719809611
Atomization enthalpy at 298.15 K (kcal/mol): -1489.016733609
Atomization free energy at 298.15 K (kcal/mol): -1370.853023855