Molecule SMILES: CCC(C)CC1(C)CO1
Rotational constants A, B, C (GHz): 2.48925, 0.94251, 0.85549
Dipole moment mu (Debye): 1.6791
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3404
Electronic spatial extent r2 (Bohr^2): 1559.6306
Zero-point vibrational energy (Hartree): 0.226337
Internal energy at 0 K (Hartree): -389.487008
Internal energy at 298.15 K (Hartree): -389.475946
Enthalpy at 298.15 K (Hartree): -389.475002
Free energy at 298.15 K (Hartree): -389.523666
Heat capacity at 298.15 K (cal/mol K): 40.783
Atomization energy at 0 K (kcal/mol): -2286.5706324651
Atomization energy at 298.15 K (kcal/mol): -2301.8479665791
Atomization enthalpy at 298.15 K (kcal/mol): -2316.074850627
Atomization free energy at 298.15 K (kcal/mol): -2120.2060738941