Molecule SMILES: CCC(C)C1(CC)CO1
Rotational constants A, B, C (GHz): 2.05257, 1.13957, 0.94822
Dipole moment mu (Debye): 1.6709
Isotropic polarizability alpha (Bohr^3): 88.34
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1459.2124
Zero-point vibrational energy (Hartree): 0.226726
Internal energy at 0 K (Hartree): -389.483834
Internal energy at 298.15 K (Hartree): -389.472857
Enthalpy at 298.15 K (Hartree): -389.471913
Free energy at 298.15 K (Hartree): -389.520129
Heat capacity at 298.15 K (cal/mol K): 40.679
Atomization energy at 0 K (kcal/mol): -2284.5789188991
Atomization energy at 298.15 K (kcal/mol): -2299.9095912781
Atomization enthalpy at 298.15 K (kcal/mol): -2314.136475326
Atomization free energy at 298.15 K (kcal/mol): -2117.9865745611