Molecule SMILES: OC1CCOC1C1CN1
Rotational constants A, B, C (GHz): 2.52332, 1.50975, 1.12962
Dipole moment mu (Debye): 2.085
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1131.9845
Zero-point vibrational energy (Hartree): 0.172924
Internal energy at 0 K (Hartree): -440.255556
Internal energy at 298.15 K (Hartree): -440.247146
Enthalpy at 298.15 K (Hartree): -440.246202
Free energy at 298.15 K (Hartree): -440.28913
Heat capacity at 298.15 K (cal/mol K): 32.062
Atomization energy at 0 K (kcal/mol): -1856.7376351181
Atomization energy at 298.15 K (kcal/mol): -1869.235104362
Atomization enthalpy at 298.15 K (kcal/mol): -1880.497008385
Atomization free energy at 298.15 K (kcal/mol): -1721.30111263