Molecule SMILES: CC1CC(O)C2OC12C
Rotational constants A, B, C (GHz): 2.53565, 1.46024, 1.09713
Dipole moment mu (Debye): 2.0619
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1180.5694
Zero-point vibrational energy (Hartree): 0.181827
Internal energy at 0 K (Hartree): -424.233041
Internal energy at 298.15 K (Hartree): -424.223881
Enthalpy at 298.15 K (Hartree): -424.222937
Free energy at 298.15 K (Hartree): -424.266497
Heat capacity at 298.15 K (cal/mol K): 35.353
Atomization energy at 0 K (kcal/mol): -1991.2134413271
Atomization energy at 298.15 K (kcal/mol): -2004.129459074
Atomization enthalpy at 298.15 K (kcal/mol): -2015.9843591021
Atomization free energy at 298.15 K (kcal/mol): -1849.32549881