Molecule SMILES: COCC1C2NC1C2=O
Rotational constants A, B, C (GHz): 5.10301, 0.83246, 0.8072
Dipole moment mu (Debye): 2.592
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1450.768
Zero-point vibrational energy (Hartree): 0.147149
Internal energy at 0 K (Hartree): -439.009095
Internal energy at 298.15 K (Hartree): -439.00051
Enthalpy at 298.15 K (Hartree): -438.999566
Free energy at 298.15 K (Hartree): -439.043183
Heat capacity at 298.15 K (cal/mol K): 31.013
Atomization energy at 0 K (kcal/mol): -1702.423759383
Atomization energy at 298.15 K (kcal/mol): -1713.034309064
Atomization enthalpy at 298.15 K (kcal/mol): -1723.110221077
Atomization free energy at 298.15 K (kcal/mol): -1580.6807382931