Molecule SMILES: OC1CC11CC2CC1O2
Rotational constants A, B, C (GHz): 3.47601, 1.3231, 1.23578
Dipole moment mu (Debye): 2.4939
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1075.8125
Zero-point vibrational energy (Hartree): 0.160206
Internal energy at 0 K (Hartree): -422.979279
Internal energy at 298.15 K (Hartree): -422.971722
Enthalpy at 298.15 K (Hartree): -422.970778
Free energy at 298.15 K (Hartree): -423.011099
Heat capacity at 298.15 K (cal/mol K): 30.606
Atomization energy at 0 K (kcal/mol): -1832.3181223831
Atomization energy at 298.15 K (kcal/mol): -1844.462931569
Atomization enthalpy at 298.15 K (kcal/mol): -1855.131839587
Atomization free energy at 298.15 K (kcal/mol): -1702.774536914