Molecule SMILES: CCC(C)CCCO
Rotational constants A, B, C (GHz): 5.53372, 0.68035, 0.63775
Dipole moment mu (Debye): 1.3466
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3427
Electronic spatial extent r2 (Bohr^2): 1826.209
Zero-point vibrational energy (Hartree): 0.221455
Internal energy at 0 K (Hartree): -351.413174
Internal energy at 298.15 K (Hartree): -351.402237
Enthalpy at 298.15 K (Hartree): -351.401293
Free energy at 298.15 K (Hartree): -351.449833
Heat capacity at 298.15 K (cal/mol K): 38.544
Atomization energy at 0 K (kcal/mol): -2144.0871839071
Atomization energy at 298.15 K (kcal/mol): -2158.5537763931
Atomization enthalpy at 298.15 K (kcal/mol): -2172.188291945
Atomization free energy at 298.15 K (kcal/mol): -1986.8503712501