Molecule SMILES: OC12CC3OC=NC1C23
Rotational constants A, B, C (GHz): 3.47834, 1.66771, 1.38813
Dipole moment mu (Debye): 1.236
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 918.3627
Zero-point vibrational energy (Hartree): 0.126339
Internal energy at 0 K (Hartree): -437.860475
Internal energy at 298.15 K (Hartree): -437.853742
Enthalpy at 298.15 K (Hartree): -437.852797
Free energy at 298.15 K (Hartree): -437.891208
Heat capacity at 298.15 K (cal/mol K): 27.459
Atomization energy at 0 K (kcal/mol): -1609.5059917171
Atomization energy at 298.15 K (kcal/mol): -1619.501582578
Atomization enthalpy at 298.15 K (kcal/mol): -1628.390875072
Atomization free energy at 298.15 K (kcal/mol): -1499.0286397041