Molecule SMILES: CC1C2C3C2C1(C)C3=O
Rotational constants A, B, C (GHz): 2.07226, 1.81321, 1.62282
Dipole moment mu (Debye): 3.3394
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 996.0628
Zero-point vibrational energy (Hartree): 0.158273
Internal energy at 0 K (Hartree): -385.873583
Internal energy at 298.15 K (Hartree): -385.865202
Enthalpy at 298.15 K (Hartree): -385.864258
Free energy at 298.15 K (Hartree): -385.906151
Heat capacity at 298.15 K (cal/mol K): 32.383
Atomization energy at 0 K (kcal/mol): -1902.6687838821
Atomization energy at 298.15 K (kcal/mol): -1914.2971531611
Atomization enthalpy at 298.15 K (kcal/mol): -1924.966061179
Atomization free energy at 298.15 K (kcal/mol): -1773.8505988171