Molecule SMILES: CC1COCC(O)CO1
Rotational constants A, B, C (GHz): 2.77225, 1.24158, 0.95832
Dipole moment mu (Debye): 1.0975
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1275.8706
Zero-point vibrational energy (Hartree): 0.182531
Internal energy at 0 K (Hartree): -461.349535
Internal energy at 298.15 K (Hartree): -461.340351
Enthalpy at 298.15 K (Hartree): -461.339407
Free energy at 298.15 K (Hartree): -461.383224
Heat capacity at 298.15 K (cal/mol K): 34.957
Atomization energy at 0 K (kcal/mol): -1927.6386220101
Atomization energy at 298.15 K (kcal/mol): -1940.538952032
Atomization enthalpy at 298.15 K (kcal/mol): -1952.39385206
Atomization free energy at 298.15 K (kcal/mol): -1785.640865418