Molecule SMILES: CC1OC=NCC=C1C
Rotational constants A, B, C (GHz): 2.4429, 1.56516, 1.06336
Dipole moment mu (Debye): 2.3151
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1179.0227
Zero-point vibrational energy (Hartree): 0.170725
Internal energy at 0 K (Hartree): -403.154826
Internal energy at 298.15 K (Hartree): -403.145794
Enthalpy at 298.15 K (Hartree): -403.14485
Free energy at 298.15 K (Hartree): -403.188647
Heat capacity at 298.15 K (cal/mol K): 33.866
Atomization energy at 0 K (kcal/mol): -1930.204506311
Atomization energy at 298.15 K (kcal/mol): -1942.312292466
Atomization enthalpy at 298.15 K (kcal/mol): -1953.574196489
Atomization free energy at 298.15 K (kcal/mol): -1795.179002218