Molecule SMILES: OC1C2NC1C2=O
Rotational constants A, B, C (GHz): 6.86137, 2.15424, 2.04023
Dipole moment mu (Debye): 1.4526
Isotropic polarizability alpha (Bohr^3): 51.04
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 628.2319
Zero-point vibrational energy (Hartree): 0.090997
Internal energy at 0 K (Hartree): -360.446475
Internal energy at 298.15 K (Hartree): -360.440915
Enthalpy at 298.15 K (Hartree): -360.439971
Free energy at 298.15 K (Hartree): -360.475677
Heat capacity at 298.15 K (cal/mol K): 21.34
Atomization energy at 0 K (kcal/mol): -1157.755987527
Atomization energy at 298.15 K (kcal/mol): -1164.932180451
Atomization enthalpy at 298.15 K (kcal/mol): -1171.451371452
Atomization free energy at 298.15 K (kcal/mol): -1077.9431178171