Molecule SMILES: CCC1(O)CC(O)C1
Rotational constants A, B, C (GHz): 3.01617, 1.59168, 1.30305
Dipole moment mu (Debye): 0.4385
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1029.0822
Zero-point vibrational energy (Hartree): 0.175272
Internal energy at 0 K (Hartree): -386.13109
Internal energy at 298.15 K (Hartree): -386.122102
Enthalpy at 298.15 K (Hartree): -386.121157
Free energy at 298.15 K (Hartree): -386.16408
Heat capacity at 298.15 K (cal/mol K): 34.3
Atomization energy at 0 K (kcal/mol): -1831.086322216
Atomization energy at 298.15 K (kcal/mol): -1843.221091258
Atomization enthalpy at 298.15 K (kcal/mol): -1854.482995281
Atomization free energy at 298.15 K (kcal/mol): -1698.03307891