Molecule SMILES: OCC12CC1COC2=N
Rotational constants A, B, C (GHz): 2.70562, 1.59133, 1.15299
Dipole moment mu (Debye): 3.8144
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1071.1952
Zero-point vibrational energy (Hartree): 0.149618
Internal energy at 0 K (Hartree): -439.093327
Internal energy at 298.15 K (Hartree): -439.08548
Enthalpy at 298.15 K (Hartree): -439.084536
Free energy at 298.15 K (Hartree): -439.125643
Heat capacity at 298.15 K (cal/mol K): 30.438
Atomization energy at 0 K (kcal/mol): -1755.2800974711
Atomization energy at 298.15 K (kcal/mol): -1766.3537487941
Atomization enthalpy at 298.15 K (kcal/mol): -1776.429660807
Atomization free energy at 298.15 K (kcal/mol): -1632.4251304331