Molecule SMILES: N=COCC1=COC=N1
Rotational constants A, B, C (GHz): 6.51377, 0.76885, 0.69065
Dipole moment mu (Debye): 1.8061
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1526.1934
Zero-point vibrational energy (Hartree): 0.113196
Internal energy at 0 K (Hartree): -453.963252
Internal energy at 298.15 K (Hartree): -453.955015
Enthalpy at 298.15 K (Hartree): -453.954071
Free energy at 298.15 K (Hartree): -453.998433
Heat capacity at 298.15 K (cal/mol K): 27.955
Atomization energy at 0 K (kcal/mol): -1525.3953128661
Atomization energy at 298.15 K (kcal/mol): -1533.5579499381
Atomization enthalpy at 298.15 K (kcal/mol): -1541.854873936
Atomization free energy at 298.15 K (kcal/mol): -1424.086494852