Molecule SMILES: OC1COC(C1)C1CN1
Rotational constants A, B, C (GHz): 4.02775, 0.96501, 0.88418
Dipole moment mu (Debye): 0.367
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1354.7009
Zero-point vibrational energy (Hartree): 0.172164
Internal energy at 0 K (Hartree): -440.253762
Internal energy at 298.15 K (Hartree): -440.245137
Enthalpy at 298.15 K (Hartree): -440.244192
Free energy at 298.15 K (Hartree): -440.287922
Heat capacity at 298.15 K (cal/mol K): 32.418
Atomization energy at 0 K (kcal/mol): -1855.6118839721
Atomization energy at 298.15 K (kcal/mol): -1867.974438781
Atomization enthalpy at 298.15 K (kcal/mol): -1879.235715295
Atomization free energy at 298.15 K (kcal/mol): -1720.543081758