Molecule SMILES: COC1CCC2(O)CC12
Rotational constants A, B, C (GHz): 3.76346, 1.06391, 0.94476
Dipole moment mu (Debye): 1.5349
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1309.7392
Zero-point vibrational energy (Hartree): 0.182378
Internal energy at 0 K (Hartree): -424.213091
Internal energy at 298.15 K (Hartree): -424.204105
Enthalpy at 298.15 K (Hartree): -424.20316
Free energy at 298.15 K (Hartree): -424.246591
Heat capacity at 298.15 K (cal/mol K): 34.629
Atomization energy at 0 K (kcal/mol): -1978.6946367771
Atomization energy at 298.15 K (kcal/mol): -1991.7198410901
Atomization enthalpy at 298.15 K (kcal/mol): -2003.5741136091
Atomization free energy at 298.15 K (kcal/mol): -1836.8343046561