Molecule SMILES: OC12C3CC1OC=NC23
Rotational constants A, B, C (GHz): 2.6752, 1.79239, 1.73108
Dipole moment mu (Debye): 0.8851
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 875.4516
Zero-point vibrational energy (Hartree): 0.126257
Internal energy at 0 K (Hartree): -437.85757
Internal energy at 298.15 K (Hartree): -437.850747
Enthalpy at 298.15 K (Hartree): -437.849803
Free energy at 298.15 K (Hartree): -437.888417
Heat capacity at 298.15 K (cal/mol K): 27.546
Atomization energy at 0 K (kcal/mol): -1607.6830780721
Atomization energy at 298.15 K (kcal/mol): -1617.6221931231
Atomization enthalpy at 298.15 K (kcal/mol): -1626.512113126
Atomization free energy at 298.15 K (kcal/mol): -1497.2772620851