Molecule SMILES: CCC(C)(C)CC1CO1
Rotational constants A, B, C (GHz): 3.44703, 0.82373, 0.81723
Dipole moment mu (Debye): 1.673
Isotropic polarizability alpha (Bohr^3): 89.24
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 1594.6413
Zero-point vibrational energy (Hartree): 0.226399
Internal energy at 0 K (Hartree): -389.479114
Internal energy at 298.15 K (Hartree): -389.468134
Enthalpy at 298.15 K (Hartree): -389.46719
Free energy at 298.15 K (Hartree): -389.515583
Heat capacity at 298.15 K (cal/mol K): 40.73
Atomization energy at 0 K (kcal/mol): -2281.617076419
Atomization energy at 298.15 K (kcal/mol): -2296.9458662711
Atomization enthalpy at 298.15 K (kcal/mol): -2311.172750319
Atomization free energy at 298.15 K (kcal/mol): -2115.1339186471