Molecule SMILES: CCC(C)C(C)C(C)O
Rotational constants A, B, C (GHz): 2.72265, 0.88744, 0.78003
Dipole moment mu (Debye): 1.3915
Isotropic polarizability alpha (Bohr^3): 92.55
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1661.7433
Zero-point vibrational energy (Hartree): 0.249649
Internal energy at 0 K (Hartree): -390.702819
Internal energy at 298.15 K (Hartree): -390.69089
Enthalpy at 298.15 K (Hartree): -390.689945
Free energy at 298.15 K (Hartree): -390.739586
Heat capacity at 298.15 K (cal/mol K): 44.489
Atomization energy at 0 K (kcal/mol): -2421.65135735
Atomization energy at 298.15 K (kcal/mol): -2438.1617466491
Atomization enthalpy at 298.15 K (kcal/mol): -2453.573995198
Atomization free energy at 298.15 K (kcal/mol): -2241.984235488