Molecule SMILES: CCC1(C)CC(CO)C1
Rotational constants A, B, C (GHz): 3.39196, 0.81017, 0.76919
Dipole moment mu (Debye): 1.2621
Isotropic polarizability alpha (Bohr^3): 89.38
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 1643.8045
Zero-point vibrational energy (Hartree): 0.227497
Internal energy at 0 K (Hartree): -389.486563
Internal energy at 298.15 K (Hartree): -389.475862
Enthalpy at 298.15 K (Hartree): -389.474918
Free energy at 298.15 K (Hartree): -389.522276
Heat capacity at 298.15 K (cal/mol K): 40.22
Atomization energy at 0 K (kcal/mol): -2286.2913909601
Atomization energy at 298.15 K (kcal/mol): -2301.7952558231
Atomization enthalpy at 298.15 K (kcal/mol): -2316.022139871
Atomization free energy at 298.15 K (kcal/mol): -2119.333836384