Molecule SMILES: OC1CN2CC3OC1C23
Rotational constants A, B, C (GHz): 2.72906, 1.94533, 1.57904
Dipole moment mu (Debye): 1.8325
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 900.9913
Zero-point vibrational energy (Hartree): 0.14985
Internal energy at 0 K (Hartree): -439.028991
Internal energy at 298.15 K (Hartree): -439.021998
Enthalpy at 298.15 K (Hartree): -439.021054
Free energy at 298.15 K (Hartree): -439.060717
Heat capacity at 298.15 K (cal/mol K): 28.053
Atomization energy at 0 K (kcal/mol): -1714.9086784471
Atomization energy at 298.15 K (kcal/mol): -1726.5182224561
Atomization enthalpy at 298.15 K (kcal/mol): -1736.594134469
Atomization free energy at 298.15 K (kcal/mol): -1591.683481099