Molecule SMILES: CC1(C)CC1(C)CCO
Rotational constants A, B, C (GHz): 2.80071, 0.91874, 0.79343
Dipole moment mu (Debye): 1.2771
Isotropic polarizability alpha (Bohr^3): 89.9
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1578.7686
Zero-point vibrational energy (Hartree): 0.225972
Internal energy at 0 K (Hartree): -389.482013
Internal energy at 298.15 K (Hartree): -389.47048
Enthalpy at 298.15 K (Hartree): -389.469536
Free energy at 298.15 K (Hartree): -389.518811
Heat capacity at 298.15 K (cal/mol K): 42.319
Atomization energy at 0 K (kcal/mol): -2283.4362250101
Atomization energy at 298.15 K (kcal/mol): -2298.4180023851
Atomization enthalpy at 298.15 K (kcal/mol): -2312.644886433
Atomization free energy at 298.15 K (kcal/mol): -2117.1595176991