Molecule SMILES: CCC1CC(C)O1
Rotational constants A, B, C (GHz): 5.53078, 1.58312, 1.45144
Dipole moment mu (Debye): 1.5092
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 935.7818
Zero-point vibrational energy (Hartree): 0.17085
Internal energy at 0 K (Hartree): -310.917273
Internal energy at 298.15 K (Hartree): -310.909253
Enthalpy at 298.15 K (Hartree): -310.908309
Free energy at 298.15 K (Hartree): -310.94974
Heat capacity at 298.15 K (cal/mol K): 29.154
Atomization energy at 0 K (kcal/mol): -1737.4381340741
Atomization energy at 298.15 K (kcal/mol): -1749.291779084
Atomization enthalpy at 298.15 K (kcal/mol): -1759.96194212
Atomization free energy at 298.15 K (kcal/mol): -1613.4398456381