Molecule SMILES: COC1CC2OC=NC12
Rotational constants A, B, C (GHz): 3.56563, 1.26535, 1.11539
Dipole moment mu (Debye): 2.5243
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1131.5678
Zero-point vibrational energy (Hartree): 0.14856
Internal energy at 0 K (Hartree): -439.070366
Internal energy at 298.15 K (Hartree): -439.062487
Enthalpy at 298.15 K (Hartree): -439.061543
Free energy at 298.15 K (Hartree): -439.103387
Heat capacity at 298.15 K (cal/mol K): 29.325
Atomization energy at 0 K (kcal/mol): -1740.8718633221
Atomization energy at 298.15 K (kcal/mol): -1751.925434357
Atomization enthalpy at 298.15 K (kcal/mol): -1762.00134637
Atomization free energy at 298.15 K (kcal/mol): -1618.4592901291