Molecule SMILES: CC1(CC(C1)CCO)C
Rotational constants A, B, C (GHz): 4.0112, 0.67558, 0.66536
Dipole moment mu (Debye): 1.3823
Isotropic polarizability alpha (Bohr^3): 89.79
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3421
Electronic spatial extent r2 (Bohr^2): 1839.3498
Zero-point vibrational energy (Hartree): 0.227282
Internal energy at 0 K (Hartree): -389.487924
Internal energy at 298.15 K (Hartree): -389.477166
Enthalpy at 298.15 K (Hartree): -389.476222
Free energy at 298.15 K (Hartree): -389.523852
Heat capacity at 298.15 K (cal/mol K): 40.279
Atomization energy at 0 K (kcal/mol): -2287.1454307091
Atomization energy at 298.15 K (kcal/mol): -2302.6135275591
Atomization enthalpy at 298.15 K (kcal/mol): -2316.840411607
Atomization free energy at 298.15 K (kcal/mol): -2120.322790568