Molecule SMILES: CCC(C)C(C)(C)CO
Rotational constants A, B, C (GHz): 2.63606, 0.93586, 0.85049
Dipole moment mu (Debye): 1.3167
Isotropic polarizability alpha (Bohr^3): 91.8
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1565.3464
Zero-point vibrational energy (Hartree): 0.249177
Internal energy at 0 K (Hartree): -390.696892
Internal energy at 298.15 K (Hartree): -390.684824
Enthalpy at 298.15 K (Hartree): -390.68388
Free energy at 298.15 K (Hartree): -390.733456
Heat capacity at 298.15 K (cal/mol K): 45.071
Atomization energy at 0 K (kcal/mol): -2417.9321115071
Atomization energy at 298.15 K (kcal/mol): -2434.3552770551
Atomization enthalpy at 298.15 K (kcal/mol): -2449.768153113
Atomization free energy at 298.15 K (kcal/mol): -2238.1376053181