Molecule SMILES: CCc1c(cco1)C=O
Rotational constants A, B, C (GHz): 2.38492, 1.34538, 0.90956
Dipole moment mu (Debye): 3.3238
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1266.9178
Zero-point vibrational energy (Hartree): 0.135681
Internal energy at 0 K (Hartree): -421.878945
Internal energy at 298.15 K (Hartree): -421.870403
Enthalpy at 298.15 K (Hartree): -421.869459
Free energy at 298.15 K (Hartree): -421.912916
Heat capacity at 298.15 K (cal/mol K): 30.797
Atomization energy at 0 K (kcal/mol): -1769.7002542911
Atomization energy at 298.15 K (kcal/mol): -1779.4498616241
Atomization enthalpy at 298.15 K (kcal/mol): -1788.932777632
Atomization free energy at 298.15 K (kcal/mol): -1654.8774024531