Molecule SMILES: OC1C2CC1(O)CCO2
Rotational constants A, B, C (GHz): 2.55751, 1.74025, 1.30693
Dipole moment mu (Debye): 1.3349
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1007.95
Zero-point vibrational energy (Hartree): 0.16012
Internal energy at 0 K (Hartree): -460.144377
Internal energy at 298.15 K (Hartree): -460.136412
Enthalpy at 298.15 K (Hartree): -460.135468
Free energy at 298.15 K (Hartree): -460.176153
Heat capacity at 298.15 K (cal/mol K): 32.267
Atomization energy at 0 K (kcal/mol): -1799.2427505021
Atomization energy at 298.15 K (kcal/mol): -1811.1309085071
Atomization enthalpy at 298.15 K (kcal/mol): -1821.7998165251
Atomization free energy at 298.15 K (kcal/mol): -1669.4155309651