Molecule SMILES: CC1C(O)C(CO)C1=O
Rotational constants A, B, C (GHz): 2.48783, 1.3054, 0.97776
Dipole moment mu (Debye): 2.4561
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1239.1576
Zero-point vibrational energy (Hartree): 0.157065
Internal energy at 0 K (Hartree): -460.161549
Internal energy at 298.15 K (Hartree): -460.151687
Enthalpy at 298.15 K (Hartree): -460.150742
Free energy at 298.15 K (Hartree): -460.196674
Heat capacity at 298.15 K (cal/mol K): 35.443
Atomization energy at 0 K (kcal/mol): -1810.0183350501
Atomization energy at 298.15 K (kcal/mol): -1820.716108482
Atomization enthalpy at 298.15 K (kcal/mol): -1831.384388991
Atomization free energy at 298.15 K (kcal/mol): -1682.292643154