Molecule SMILES: OC12CC3C1OC=NC23
Rotational constants A, B, C (GHz): 2.84204, 1.82895, 1.70206
Dipole moment mu (Debye): 1.8164
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 867.025
Zero-point vibrational energy (Hartree): 0.126574
Internal energy at 0 K (Hartree): -437.849997
Internal energy at 298.15 K (Hartree): -437.843366
Enthalpy at 298.15 K (Hartree): -437.842422
Free energy at 298.15 K (Hartree): -437.880686
Heat capacity at 298.15 K (cal/mol K): 26.961
Atomization energy at 0 K (kcal/mol): -1602.930952415
Atomization energy at 298.15 K (kcal/mol): -1612.9905491941
Atomization enthalpy at 298.15 K (kcal/mol): -1621.880469197
Atomization free energy at 298.15 K (kcal/mol): -1492.425990006