Molecule SMILES: OC1CN2CC2C2OC12
Rotational constants A, B, C (GHz): 2.32657, 2.04398, 1.48958
Dipole moment mu (Debye): 2.0802
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 935.1293
Zero-point vibrational energy (Hartree): 0.149416
Internal energy at 0 K (Hartree): -439.029028
Internal energy at 298.15 K (Hartree): -439.021734
Enthalpy at 298.15 K (Hartree): -439.02079
Free energy at 298.15 K (Hartree): -439.060399
Heat capacity at 298.15 K (cal/mol K): 29.455
Atomization energy at 0 K (kcal/mol): -1714.93189628
Atomization energy at 298.15 K (kcal/mol): -1726.35256008
Atomization enthalpy at 298.15 K (kcal/mol): -1736.428472093
Atomization free energy at 298.15 K (kcal/mol): -1591.483933237