Molecule SMILES: CC(O)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.76865, 1.639, 1.47129
Dipole moment mu (Debye): 3.398
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 964.4074
Zero-point vibrational energy (Hartree): 0.150942
Internal energy at 0 K (Hartree): -422.05012
Internal energy at 298.15 K (Hartree): -422.041019
Enthalpy at 298.15 K (Hartree): -422.040075
Free energy at 298.15 K (Hartree): -422.083163
Heat capacity at 298.15 K (cal/mol K): 34.334
Atomization energy at 0 K (kcal/mol): -1643.9436856371
Atomization energy at 298.15 K (kcal/mol): -1654.229813165
Atomization enthalpy at 298.15 K (kcal/mol): -1664.306352687
Atomization free energy at 298.15 K (kcal/mol): -1524.0386384081