Molecule SMILES: CCC1(O)CC(CO)C1
Rotational constants A, B, C (GHz): 2.92992, 0.91983, 0.838
Dipole moment mu (Debye): 2.6385
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1500.5044
Zero-point vibrational energy (Hartree): 0.203707
Internal energy at 0 K (Hartree): -425.414666
Internal energy at 298.15 K (Hartree): -425.404196
Enthalpy at 298.15 K (Hartree): -425.403252
Free energy at 298.15 K (Hartree): -425.450241
Heat capacity at 298.15 K (cal/mol K): 39.159
Atomization energy at 0 K (kcal/mol): -2104.8421435381
Atomization energy at 298.15 K (kcal/mol): -2118.7132299831
Atomization enthalpy at 298.15 K (kcal/mol): -2131.754122021
Atomization free energy at 298.15 K (kcal/mol): -1950.91293082