Molecule SMILES: CC1=CC2(O)C3CC2C13
Rotational constants A, B, C (GHz): 3.2348, 1.53701, 1.19992
Dipole moment mu (Debye): 1.5133
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1073.3663
Zero-point vibrational energy (Hartree): 0.159262
Internal energy at 0 K (Hartree): -385.839927
Internal energy at 298.15 K (Hartree): -385.832177
Enthalpy at 298.15 K (Hartree): -385.831233
Free energy at 298.15 K (Hartree): -385.871583
Heat capacity at 298.15 K (cal/mol K): 31.571
Atomization energy at 0 K (kcal/mol): -1881.549340978
Atomization energy at 298.15 K (kcal/mol): -1893.5736684361
Atomization enthalpy at 298.15 K (kcal/mol): -1904.242576454
Atomization free energy at 298.15 K (kcal/mol): -1752.158867705