Molecule SMILES: OC1C2C3NC3C1C2=O
Rotational constants A, B, C (GHz): 2.88165, 1.76668, 1.42402
Dipole moment mu (Debye): 3.3024
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 916.3191
Zero-point vibrational energy (Hartree): 0.126509
Internal energy at 0 K (Hartree): -437.840068
Internal energy at 298.15 K (Hartree): -437.833512
Enthalpy at 298.15 K (Hartree): -437.832568
Free energy at 298.15 K (Hartree): -437.870795
Heat capacity at 298.15 K (cal/mol K): 27.216
Atomization energy at 0 K (kcal/mol): -1596.700415554
Atomization energy at 298.15 K (kcal/mol): -1606.8070755081
Atomization enthalpy at 298.15 K (kcal/mol): -1615.696995511
Atomization free energy at 298.15 K (kcal/mol): -1486.219298487