Molecule SMILES: CC(=O)C1(CC=O)CO1
Rotational constants A, B, C (GHz): 2.50218, 1.27254, 0.94808
Dipole moment mu (Debye): 4.7609
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1237.524
Zero-point vibrational energy (Hartree): 0.131476
Internal energy at 0 K (Hartree): -458.9667
Internal energy at 298.15 K (Hartree): -458.957051
Enthalpy at 298.15 K (Hartree): -458.956107
Free energy at 298.15 K (Hartree): -459.002322
Heat capacity at 298.15 K (cal/mol K): 33.518
Atomization energy at 0 K (kcal/mol): -1688.0914538231
Atomization energy at 298.15 K (kcal/mol): -1697.145781184
Atomization enthalpy at 298.15 K (kcal/mol): -1706.628697192
Atomization free energy at 298.15 K (kcal/mol): -1574.048595672