Molecule SMILES: CC(C)CC(C)C(C)O
Rotational constants A, B, C (GHz): 2.79264, 0.77874, 0.72105
Dipole moment mu (Debye): 1.4514
Isotropic polarizability alpha (Bohr^3): 92.39
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1784.983
Zero-point vibrational energy (Hartree): 0.249079
Internal energy at 0 K (Hartree): -390.70719
Internal energy at 298.15 K (Hartree): -390.695083
Enthalpy at 298.15 K (Hartree): -390.694138
Free energy at 298.15 K (Hartree): -390.744568
Heat capacity at 298.15 K (cal/mol K): 44.678
Atomization energy at 0 K (kcal/mol): -2424.3941991891
Atomization energy at 298.15 K (kcal/mol): -2440.7928918861
Atomization enthalpy at 298.15 K (kcal/mol): -2456.205140435
Atomization free energy at 298.15 K (kcal/mol): -2245.1104853261