Molecule SMILES: N=C1CN2C=CN=C2O1
Rotational constants A, B, C (GHz): 5.04745, 1.39467, 1.10031
Dipole moment mu (Debye): 2.973
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1015.8275
Zero-point vibrational energy (Hartree): 0.104385
Internal energy at 0 K (Hartree): -432.909017
Internal energy at 298.15 K (Hartree): -432.902516
Enthalpy at 298.15 K (Hartree): -432.901572
Free energy at 298.15 K (Hartree): -432.940132
Heat capacity at 298.15 K (cal/mol K): 24.995
Atomization energy at 0 K (kcal/mol): -1479.43404367
Atomization energy at 298.15 K (kcal/mol): -1487.797483622
Atomization enthalpy at 298.15 K (kcal/mol): -1495.501411615
Atomization free energy at 298.15 K (kcal/mol): -1382.207171701