Molecule SMILES: OC1CC2CC(C1)O2
Rotational constants A, B, C (GHz): 3.48722, 2.05151, 1.85058
Dipole moment mu (Debye): 1.7017
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 799.9323
Zero-point vibrational energy (Hartree): 0.156351
Internal energy at 0 K (Hartree): -384.929734
Internal energy at 298.15 K (Hartree): -384.923098
Enthalpy at 298.15 K (Hartree): -384.922154
Free energy at 298.15 K (Hartree): -384.960118
Heat capacity at 298.15 K (cal/mol K): 27.106
Atomization energy at 0 K (kcal/mol): -1705.0762399261
Atomization energy at 298.15 K (kcal/mol): -1716.909804648
Atomization enthalpy at 298.15 K (kcal/mol): -1726.98634417
Atomization free energy at 298.15 K (kcal/mol): -1583.758669938