Molecule SMILES: OCC1CC2OC=NC12
Rotational constants A, B, C (GHz): 3.47548, 1.21123, 1.07822
Dipole moment mu (Debye): 0.3772
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1143.5243
Zero-point vibrational energy (Hartree): 0.149245
Internal energy at 0 K (Hartree): -439.079121
Internal energy at 298.15 K (Hartree): -439.071236
Enthalpy at 298.15 K (Hartree): -439.070292
Free energy at 298.15 K (Hartree): -439.112064
Heat capacity at 298.15 K (cal/mol K): 29.683
Atomization energy at 0 K (kcal/mol): -1746.3657046171
Atomization energy at 298.15 K (kcal/mol): -1757.415510598
Atomization enthalpy at 298.15 K (kcal/mol): -1767.491422611
Atomization free energy at 298.15 K (kcal/mol): -1623.904185722