Molecule SMILES: CCC1(CC)C(C)C1O
Rotational constants A, B, C (GHz): 1.83399, 1.31617, 1.03646
Dipole moment mu (Debye): 1.2559
Isotropic polarizability alpha (Bohr^3): 88.78
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1374.9723
Zero-point vibrational energy (Hartree): 0.226625
Internal energy at 0 K (Hartree): -389.484933
Internal energy at 298.15 K (Hartree): -389.473591
Enthalpy at 298.15 K (Hartree): -389.472647
Free energy at 298.15 K (Hartree): -389.521086
Heat capacity at 298.15 K (cal/mol K): 41.886
Atomization energy at 0 K (kcal/mol): -2285.2685512901
Atomization energy at 298.15 K (kcal/mol): -2300.3701828841
Atomization enthalpy at 298.15 K (kcal/mol): -2314.597066932
Atomization free energy at 298.15 K (kcal/mol): -2118.5871006741