Molecule SMILES: CC1CC(C=O)C1C=O
Rotational constants A, B, C (GHz): 1.9434, 1.68612, 1.24896
Dipole moment mu (Debye): 4.5829
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1100.1855
Zero-point vibrational energy (Hartree): 0.156957
Internal energy at 0 K (Hartree): -423.034133
Internal energy at 298.15 K (Hartree): -423.024941
Enthalpy at 298.15 K (Hartree): -423.023997
Free energy at 298.15 K (Hartree): -423.068362
Heat capacity at 298.15 K (cal/mol K): 33.277
Atomization energy at 0 K (kcal/mol): -1866.7395010691
Atomization energy at 298.15 K (kcal/mol): -1877.8583330401
Atomization enthalpy at 298.15 K (kcal/mol): -1888.5272410581
Atomization free energy at 298.15 K (kcal/mol): -1738.707584781