Molecule SMILES: CC1C2C=CC(C)(O)C12
Rotational constants A, B, C (GHz): 2.49808, 1.5833, 1.36322
Dipole moment mu (Debye): 1.216
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1077.3098
Zero-point vibrational energy (Hartree): 0.181815
Internal energy at 0 K (Hartree): -387.088386
Internal energy at 298.15 K (Hartree): -387.07944
Enthalpy at 298.15 K (Hartree): -387.078496
Free energy at 298.15 K (Hartree): -387.121127
Heat capacity at 298.15 K (cal/mol K): 35.538
Atomization energy at 0 K (kcal/mol): -2037.1169796951
Atomization energy at 298.15 K (kcal/mol): -2050.1679118771
Atomization enthalpy at 298.15 K (kcal/mol): -2062.022811905
Atomization free energy at 298.15 K (kcal/mol): -1895.0363919151