Molecule SMILES: CC1CC(=O)OCC1O
Rotational constants A, B, C (GHz): 2.47959, 1.42482, 1.07919
Dipole moment mu (Debye): 3.1616
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1158.4981
Zero-point vibrational energy (Hartree): 0.159309
Internal energy at 0 K (Hartree): -460.207509
Internal energy at 298.15 K (Hartree): -460.198643
Enthalpy at 298.15 K (Hartree): -460.197699
Free energy at 298.15 K (Hartree): -460.241072
Heat capacity at 298.15 K (cal/mol K): 33.216
Atomization energy at 0 K (kcal/mol): -1838.8586486901
Atomization energy at 298.15 K (kcal/mol): -1850.181421086
Atomization enthalpy at 298.15 K (kcal/mol): -1860.8503291041
Atomization free energy at 298.15 K (kcal/mol): -1710.152787736