Molecule SMILES: C1COCC12CC(=O)C2
Rotational constants A, B, C (GHz): 4.12334, 1.03685, 1.00871
Dipole moment mu (Debye): 2.59
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1227.8687
Zero-point vibrational energy (Hartree): 0.159117
Internal energy at 0 K (Hartree): -423.037513
Internal energy at 298.15 K (Hartree): -423.029247
Enthalpy at 298.15 K (Hartree): -423.028303
Free energy at 298.15 K (Hartree): -423.071606
Heat capacity at 298.15 K (cal/mol K): 30.955
Atomization energy at 0 K (kcal/mol): -1868.8604814891
Atomization energy at 298.15 K (kcal/mol): -1880.5603867941
Atomization enthalpy at 298.15 K (kcal/mol): -1891.229294812
Atomization free energy at 298.15 K (kcal/mol): -1740.7432239771