Molecule SMILES: CN=C1OCC2OCC12
Rotational constants A, B, C (GHz): 3.45482, 1.30942, 1.07023
Dipole moment mu (Debye): 1.7088
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1151.2396
Zero-point vibrational energy (Hartree): 0.148566
Internal energy at 0 K (Hartree): -439.078365
Internal energy at 298.15 K (Hartree): -439.070175
Enthalpy at 298.15 K (Hartree): -439.069231
Free energy at 298.15 K (Hartree): -439.112041
Heat capacity at 298.15 K (cal/mol K): 29.596
Atomization energy at 0 K (kcal/mol): -1745.8913078131
Atomization energy at 298.15 K (kcal/mol): -1756.749723549
Atomization enthalpy at 298.15 K (kcal/mol): -1766.825635562
Atomization free energy at 298.15 K (kcal/mol): -1623.889753015