Molecule SMILES: C1CC2OC=NC2C1
Rotational constants A, B, C (GHz): 3.57308, 2.3414, 1.78315
Dipole moment mu (Debye): 1.7059
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 776.0616
Zero-point vibrational energy (Hartree): 0.146251
Internal energy at 0 K (Hartree): -363.900523
Internal energy at 298.15 K (Hartree): -363.894355
Enthalpy at 298.15 K (Hartree): -363.89341
Free energy at 298.15 K (Hartree): -363.93087
Heat capacity at 298.15 K (cal/mol K): 24.436
Atomization energy at 0 K (kcal/mol): -1674.8177559461
Atomization energy at 298.15 K (kcal/mol): -1686.056442136
Atomization enthalpy at 298.15 K (kcal/mol): -1695.539358144
Atomization free energy at 298.15 K (kcal/mol): -1560.110365764