Molecule SMILES: CCC1OC1C(C)CO
Rotational constants A, B, C (GHz): 3.02413, 0.77757, 0.747
Dipole moment mu (Debye): 0.8692
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1686.7109
Zero-point vibrational energy (Hartree): 0.203063
Internal energy at 0 K (Hartree): -425.410259
Internal energy at 298.15 K (Hartree): -425.399214
Enthalpy at 298.15 K (Hartree): -425.39827
Free energy at 298.15 K (Hartree): -425.447272
Heat capacity at 298.15 K (cal/mol K): 39.329
Atomization energy at 0 K (kcal/mol): -2102.0767113751
Atomization energy at 298.15 K (kcal/mol): -2115.586980145
Atomization enthalpy at 298.15 K (kcal/mol): -2128.627872183
Atomization free energy at 298.15 K (kcal/mol): -1949.049856599