Molecule SMILES: CN=C1OC=CN=C1C
Rotational constants A, B, C (GHz): 2.50393, 1.65867, 1.01014
Dipole moment mu (Debye): 1.7531
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 1156.0501
Zero-point vibrational energy (Hartree): 0.135417
Internal energy at 0 K (Hartree): -418.034095
Internal energy at 298.15 K (Hartree): -418.025424
Enthalpy at 298.15 K (Hartree): -418.02448
Free energy at 298.15 K (Hartree): -418.067823
Heat capacity at 298.15 K (cal/mol K): 31.29
Atomization energy at 0 K (kcal/mol): -1706.183165802
Atomization energy at 298.15 K (kcal/mol): -1715.851196965
Atomization enthalpy at 298.15 K (kcal/mol): -1725.334112973
Atomization free energy at 298.15 K (kcal/mol): -1590.847639111