Molecule SMILES: CC1OC=NC11CC1
Rotational constants A, B, C (GHz): 3.10821, 2.25876, 1.55387
Dipole moment mu (Debye): 1.6343
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 851.3432
Zero-point vibrational energy (Hartree): 0.142952
Internal energy at 0 K (Hartree): -363.869661
Internal energy at 298.15 K (Hartree): -363.862421
Enthalpy at 298.15 K (Hartree): -363.861477
Free energy at 298.15 K (Hartree): -363.901366
Heat capacity at 298.15 K (cal/mol K): 27.716
Atomization energy at 0 K (kcal/mol): -1655.451573188
Atomization energy at 298.15 K (kcal/mol): -1666.01756973
Atomization enthalpy at 298.15 K (kcal/mol): -1675.501113247
Atomization free energy at 298.15 K (kcal/mol): -1541.596340228