Molecule SMILES: OC1(CC1)C1C2CC1O2
Rotational constants A, B, C (GHz): 3.40741, 1.24038, 1.15841
Dipole moment mu (Debye): 1.5553
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1126.532
Zero-point vibrational energy (Hartree): 0.158436
Internal energy at 0 K (Hartree): -422.925917
Internal energy at 298.15 K (Hartree): -422.917909
Enthalpy at 298.15 K (Hartree): -422.916965
Free energy at 298.15 K (Hartree): -422.958677
Heat capacity at 298.15 K (cal/mol K): 31.74
Atomization energy at 0 K (kcal/mol): -1798.8329871251
Atomization energy at 298.15 K (kcal/mol): -1810.694789752
Atomization enthalpy at 298.15 K (kcal/mol): -1821.36369777
Atomization free energy at 298.15 K (kcal/mol): -1669.8792601161