Molecule SMILES: CC1(O)CC(O)C1
Rotational constants A, B, C (GHz): 4.55793, 2.06467, 1.86807
Dipole moment mu (Debye): 0.459
Isotropic polarizability alpha (Bohr^3): 60.22
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 750.1018
Zero-point vibrational energy (Hartree): 0.146823
Internal energy at 0 K (Hartree): -346.843297
Internal energy at 298.15 K (Hartree): -346.835676
Enthalpy at 298.15 K (Hartree): -346.834732
Free energy at 298.15 K (Hartree): -346.87426
Heat capacity at 298.15 K (cal/mol K): 29.349
Atomization energy at 0 K (kcal/mol): -1554.6842954411
Atomization energy at 298.15 K (kcal/mol): -1565.010583545
Atomization enthalpy at 298.15 K (kcal/mol): -1574.494754571
Atomization free energy at 298.15 K (kcal/mol): -1442.857171569