Molecule SMILES: C1C(=O)CC1(CO)CO
Rotational constants A, B, C (GHz): 2.73744, 1.11179, 0.98406
Dipole moment mu (Debye): 4.6447
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1256.3937
Zero-point vibrational energy (Hartree): 0.157138
Internal energy at 0 K (Hartree): -460.161307
Internal energy at 298.15 K (Hartree): -460.151931
Enthalpy at 298.15 K (Hartree): -460.150987
Free energy at 298.15 K (Hartree): -460.195996
Heat capacity at 298.15 K (cal/mol K): 34.959
Atomization energy at 0 K (kcal/mol): -1809.8664778721
Atomization energy at 298.15 K (kcal/mol): -1820.869220678
Atomization enthalpy at 298.15 K (kcal/mol): -1831.538128696
Atomization free energy at 298.15 K (kcal/mol): -1681.867192052