Molecule SMILES: CC(C)(C)CCCO
Rotational constants A, B, C (GHz): 3.8982, 0.84759, 0.8354
Dipole moment mu (Debye): 1.3123
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 1526.604
Zero-point vibrational energy (Hartree): 0.220633
Internal energy at 0 K (Hartree): -351.414616
Internal energy at 298.15 K (Hartree): -351.403808
Enthalpy at 298.15 K (Hartree): -351.402864
Free energy at 298.15 K (Hartree): -351.450229
Heat capacity at 298.15 K (cal/mol K): 39.526
Atomization energy at 0 K (kcal/mol): -2144.9920518851
Atomization energy at 298.15 K (kcal/mol): -2159.5395930321
Atomization enthalpy at 298.15 K (kcal/mol): -2173.174108584
Atomization free energy at 298.15 K (kcal/mol): -1987.098864814