Molecule SMILES: OC1C2N=CNC2C1=O
Rotational constants A, B, C (GHz): 2.50333, 1.89342, 1.36589
Dipole moment mu (Debye): 3.0363
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 928.8916
Zero-point vibrational energy (Hartree): 0.113968
Internal energy at 0 K (Hartree): -453.946167
Internal energy at 298.15 K (Hartree): -453.938811
Enthalpy at 298.15 K (Hartree): -453.937867
Free energy at 298.15 K (Hartree): -453.978214
Heat capacity at 298.15 K (cal/mol K): 27.893
Atomization energy at 0 K (kcal/mol): -1514.674321601
Atomization energy at 298.15 K (kcal/mol): -1523.389794102
Atomization enthalpy at 298.15 K (kcal/mol): -1531.6867181
Atomization free energy at 298.15 K (kcal/mol): -1411.398890381