Molecule SMILES: CC(C)C(C)CO
Rotational constants A, B, C (GHz): 3.87789, 1.6728, 1.25833
Dipole moment mu (Debye): 1.3709
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3403
Electronic spatial extent r2 (Bohr^2): 1008.5876
Zero-point vibrational energy (Hartree): 0.192855
Internal energy at 0 K (Hartree): -312.12438
Internal energy at 298.15 K (Hartree): -312.114895
Enthalpy at 298.15 K (Hartree): -312.11395
Free energy at 298.15 K (Hartree): -312.158274
Heat capacity at 298.15 K (cal/mol K): 34.23
Atomization energy at 0 K (kcal/mol): -1867.057020623
Atomization energy at 298.15 K (kcal/mol): -1879.768470436
Atomization enthalpy at 298.15 K (kcal/mol): -1891.623997973
Atomization free energy at 298.15 K (kcal/mol): -1730.583225758