Molecule SMILES: OCC12CC1CC2
Rotational constants A, B, C (GHz): 5.35599, 1.96951, 1.73741
Dipole moment mu (Debye): 1.5121
Isotropic polarizability alpha (Bohr^3): 64.04
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 773.5388
Zero-point vibrational energy (Hartree): 0.149084
Internal energy at 0 K (Hartree): -309.684377
Internal energy at 298.15 K (Hartree): -309.677443
Enthalpy at 298.15 K (Hartree): -309.676499
Free energy at 298.15 K (Hartree): -309.715185
Heat capacity at 298.15 K (cal/mol K): 26.304
Atomization energy at 0 K (kcal/mol): -1591.636417924
Atomization energy at 298.15 K (kcal/mol): -1602.39443222
Atomization enthalpy at 298.15 K (kcal/mol): -1611.878603246
Atomization free energy at 298.15 K (kcal/mol): -1479.968053829