Molecule SMILES: CCC(C)C1COCO1
Rotational constants A, B, C (GHz): 3.72624, 0.87582, 0.85929
Dipole moment mu (Debye): 1.2595
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1495.4496
Zero-point vibrational energy (Hartree): 0.205471
Internal energy at 0 K (Hartree): -425.432422
Internal energy at 298.15 K (Hartree): -425.42239
Enthalpy at 298.15 K (Hartree): -425.421446
Free energy at 298.15 K (Hartree): -425.468396
Heat capacity at 298.15 K (cal/mol K): 36.181
Atomization energy at 0 K (kcal/mol): -2115.984193342
Atomization energy at 298.15 K (kcal/mol): -2130.1301287291
Atomization enthalpy at 298.15 K (kcal/mol): -2143.171020767
Atomization free energy at 298.15 K (kcal/mol): -1962.3053567151