Molecule SMILES: OCCC1N=CNC1=N
Rotational constants A, B, C (GHz): 3.20372, 0.97925, 0.79379
Dipole moment mu (Debye): 4.8714
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1410.9806
Zero-point vibrational energy (Hartree): 0.148636
Internal energy at 0 K (Hartree): -435.282394
Internal energy at 298.15 K (Hartree): -435.273389
Enthalpy at 298.15 K (Hartree): -435.272445
Free energy at 298.15 K (Hartree): -435.316907
Heat capacity at 298.15 K (cal/mol K): 32.542
Atomization energy at 0 K (kcal/mol): -1713.0462317351
Atomization energy at 298.15 K (kcal/mol): -1723.3926001271
Atomization enthalpy at 298.15 K (kcal/mol): -1733.46851214
Atomization free energy at 298.15 K (kcal/mol): -1591.2097118041