Molecule SMILES: OC1C2CCOC=NC12
Rotational constants A, B, C (GHz): 2.59209, 1.65092, 1.33456
Dipole moment mu (Debye): 1.824
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1006.6713
Zero-point vibrational energy (Hartree): 0.149653
Internal energy at 0 K (Hartree): -439.067778
Internal energy at 298.15 K (Hartree): -439.060016
Enthalpy at 298.15 K (Hartree): -439.059072
Free energy at 298.15 K (Hartree): -439.100089
Heat capacity at 298.15 K (cal/mol K): 30.12
Atomization energy at 0 K (kcal/mol): -1739.24787003
Atomization energy at 298.15 K (kcal/mol): -1750.374859618
Atomization enthalpy at 298.15 K (kcal/mol): -1760.450771631
Atomization free energy at 298.15 K (kcal/mol): -1616.3897654471