Molecule SMILES: CC1C2(C)CC1(O)C2=O
Rotational constants A, B, C (GHz): 1.94323, 1.85644, 1.19296
Dipole moment mu (Debye): 1.9234
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1108.7402
Zero-point vibrational energy (Hartree): 0.156676
Internal energy at 0 K (Hartree): -423.002395
Internal energy at 298.15 K (Hartree): -422.992729
Enthalpy at 298.15 K (Hartree): -422.991784
Free energy at 298.15 K (Hartree): -423.036691
Heat capacity at 298.15 K (cal/mol K): 35.296
Atomization energy at 0 K (kcal/mol): -1846.823620427
Atomization energy at 298.15 K (kcal/mol): -1857.6450131321
Atomization enthalpy at 298.15 K (kcal/mol): -1868.313293641
Atomization free energy at 298.15 K (kcal/mol): -1718.8337472421