Molecule SMILES: OCC12CN=C3OC1C23
Rotational constants A, B, C (GHz): 3.39026, 1.43488, 1.22441
Dipole moment mu (Debye): 3.2891
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 1011.315
Zero-point vibrational energy (Hartree): 0.122499
Internal energy at 0 K (Hartree): -437.732308
Internal energy at 298.15 K (Hartree): -437.724724
Enthalpy at 298.15 K (Hartree): -437.72378
Free energy at 298.15 K (Hartree): -437.764304
Heat capacity at 298.15 K (cal/mol K): 29.517
Atomization energy at 0 K (kcal/mol): -1529.080045714
Atomization energy at 298.15 K (kcal/mol): -1538.541626416
Atomization enthalpy at 298.15 K (kcal/mol): -1547.431546419
Atomization free energy at 298.15 K (kcal/mol): -1419.395237568