Molecule SMILES: N=C1OCC2=C1COC2
Rotational constants A, B, C (GHz): 3.20832, 1.50909, 1.04654
Dipole moment mu (Debye): 3.0836
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1084.7068
Zero-point vibrational energy (Hartree): 0.126528
Internal energy at 0 K (Hartree): -437.900233
Internal energy at 298.15 K (Hartree): -437.892954
Enthalpy at 298.15 K (Hartree): -437.89201
Free energy at 298.15 K (Hartree): -437.932292
Heat capacity at 298.15 K (cal/mol K): 27.156
Atomization energy at 0 K (kcal/mol): -1634.4544945391
Atomization energy at 298.15 K (kcal/mol): -1644.107465486
Atomization enthalpy at 298.15 K (kcal/mol): -1652.997385489
Atomization free energy at 298.15 K (kcal/mol): -1524.8092194601