Molecule SMILES: CC1(C)C2C(O)C1C2=O
Rotational constants A, B, C (GHz): 2.25178, 1.78668, 1.15632
Dipole moment mu (Debye): 2.6543
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1087.9779
Zero-point vibrational energy (Hartree): 0.157181
Internal energy at 0 K (Hartree): -422.983124
Internal energy at 298.15 K (Hartree): -422.974186
Enthalpy at 298.15 K (Hartree): -422.973242
Free energy at 298.15 K (Hartree): -423.016016
Heat capacity at 298.15 K (cal/mol K): 34.614
Atomization energy at 0 K (kcal/mol): -1834.730894488
Atomization energy at 298.15 K (kcal/mol): -1846.009113745
Atomization enthalpy at 298.15 K (kcal/mol): -1856.6780217631
Atomization free energy at 298.15 K (kcal/mol): -1705.859998667