Molecule SMILES: CC(=O)C1CC(=O)CO1
Rotational constants A, B, C (GHz): 2.99986, 1.21318, 1.02027
Dipole moment mu (Debye): 2.7493
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1184.5854
Zero-point vibrational energy (Hartree): 0.133549
Internal energy at 0 K (Hartree): -459.001972
Internal energy at 298.15 K (Hartree): -458.993081
Enthalpy at 298.15 K (Hartree): -458.992137
Free energy at 298.15 K (Hartree): -459.036994
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1710.2249512711
Atomization energy at 298.15 K (kcal/mol): -1719.7549304541
Atomization enthalpy at 298.15 K (kcal/mol): -1729.2378464621
Atomization free energy at 298.15 K (kcal/mol): -1595.80558772