Molecule SMILES: CC(C)CC(O)C1CO1
Rotational constants A, B, C (GHz): 3.6471, 0.77593, 0.7363
Dipole moment mu (Debye): 1.3851
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3422
Electronic spatial extent r2 (Bohr^2): 1668.4301
Zero-point vibrational energy (Hartree): 0.203725
Internal energy at 0 K (Hartree): -425.411352
Internal energy at 298.15 K (Hartree): -425.400912
Enthalpy at 298.15 K (Hartree): -425.399968
Free energy at 298.15 K (Hartree): -425.447347
Heat capacity at 298.15 K (cal/mol K): 38.52
Atomization energy at 0 K (kcal/mol): -2102.7625787121
Atomization energy at 298.15 K (kcal/mol): -2116.6524904271
Atomization enthalpy at 298.15 K (kcal/mol): -2129.693382465
Atomization free energy at 298.15 K (kcal/mol): -1949.096919774