Molecule SMILES: CCC(C)CC(C)O
Rotational constants A, B, C (GHz): 3.8395, 0.89368, 0.8812
Dipole moment mu (Debye): 1.3703
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1494.3755
Zero-point vibrational energy (Hartree): 0.221025
Internal energy at 0 K (Hartree): -351.41995
Internal energy at 298.15 K (Hartree): -351.409159
Enthalpy at 298.15 K (Hartree): -351.408214
Free energy at 298.15 K (Hartree): -351.456019
Heat capacity at 298.15 K (cal/mol K): 39.171
Atomization energy at 0 K (kcal/mol): -2148.339184891
Atomization energy at 298.15 K (kcal/mol): -2162.8973936911
Atomization enthalpy at 298.15 K (kcal/mol): -2176.531281734
Atomization free energy at 298.15 K (kcal/mol): -1990.7321419241