Molecule SMILES: CC(C)CC(C)CCO
Rotational constants A, B, C (GHz): 3.30553, 0.5962, 0.57756
Dipole moment mu (Debye): 1.3969
Isotropic polarizability alpha (Bohr^3): 93.14
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3383
Electronic spatial extent r2 (Bohr^2): 2105.4544
Zero-point vibrational energy (Hartree): 0.249376
Internal energy at 0 K (Hartree): -390.701071
Internal energy at 298.15 K (Hartree): -390.688808
Enthalpy at 298.15 K (Hartree): -390.687864
Free energy at 298.15 K (Hartree): -390.739603
Heat capacity at 298.15 K (cal/mol K): 44.033
Atomization energy at 0 K (kcal/mol): -2420.5544716181
Atomization energy at 298.15 K (kcal/mol): -2436.8552729111
Atomization enthalpy at 298.15 K (kcal/mol): -2452.268148969
Atomization free energy at 298.15 K (kcal/mol): -2241.9949031411