Molecule SMILES: CC12CC1C(O)C=C2
Rotational constants A, B, C (GHz): 4.11315, 1.72972, 1.44894
Dipole moment mu (Debye): 1.8014
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 911.9449
Zero-point vibrational energy (Hartree): 0.154176
Internal energy at 0 K (Hartree): -347.800189
Internal energy at 298.15 K (Hartree): -347.792618
Enthalpy at 298.15 K (Hartree): -347.791674
Free energy at 298.15 K (Hartree): -347.831467
Heat capacity at 298.15 K (cal/mol K): 29.821
Atomization energy at 0 K (kcal/mol): -1760.461439284
Atomization energy at 298.15 K (kcal/mol): -1771.7089106001
Atomization enthalpy at 298.15 K (kcal/mol): -1781.785450122
Atomization free energy at 298.15 K (kcal/mol): -1639.960886014