Molecule SMILES: COCC12CC(C1)C2=O
Rotational constants A, B, C (GHz): 3.43646, 1.01712, 0.90165
Dipole moment mu (Debye): 2.421
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1348.8196
Zero-point vibrational energy (Hartree): 0.158417
Internal energy at 0 K (Hartree): -422.981347
Internal energy at 298.15 K (Hartree): -422.972549
Enthalpy at 298.15 K (Hartree): -422.971604
Free energy at 298.15 K (Hartree): -423.015643
Heat capacity at 298.15 K (cal/mol K): 32.022
Atomization energy at 0 K (kcal/mol): -1833.6158109951
Atomization energy at 298.15 K (kcal/mol): -1844.981881512
Atomization enthalpy at 298.15 K (kcal/mol): -1855.650162021
Atomization free energy at 298.15 K (kcal/mol): -1705.62593781