Molecule SMILES: CC12OC=NC1CC2O
Rotational constants A, B, C (GHz): 2.27992, 1.76027, 1.5489
Dipole moment mu (Debye): 1.2391
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 971.114
Zero-point vibrational energy (Hartree): 0.148151
Internal energy at 0 K (Hartree): -439.092329
Internal energy at 298.15 K (Hartree): -439.084364
Enthalpy at 298.15 K (Hartree): -439.083419
Free energy at 298.15 K (Hartree): -439.124653
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1754.6538434891
Atomization energy at 298.15 K (kcal/mol): -1765.6534487501
Atomization enthalpy at 298.15 K (kcal/mol): -1775.728733254
Atomization free energy at 298.15 K (kcal/mol): -1631.803896523