Molecule SMILES: OC1C2NC1C2C=O
Rotational constants A, B, C (GHz): 3.94598, 1.72145, 1.40881
Dipole moment mu (Debye): 3.6578
Isotropic polarizability alpha (Bohr^3): 62.05
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 871.1071
Zero-point vibrational energy (Hartree): 0.119105
Internal energy at 0 K (Hartree): -399.724328
Internal energy at 298.15 K (Hartree): -399.717484
Enthalpy at 298.15 K (Hartree): -399.71654
Free energy at 298.15 K (Hartree): -399.755668
Heat capacity at 298.15 K (cal/mol K): 25.877
Atomization energy at 0 K (kcal/mol): -1427.920574842
Atomization energy at 298.15 K (kcal/mol): -1436.957331951
Atomization enthalpy at 298.15 K (kcal/mol): -1445.254883458
Atomization free energy at 298.15 K (kcal/mol): -1326.951239197