Molecule SMILES: CC12C=CC3CC1C23O
Rotational constants A, B, C (GHz): 2.34091, 1.93747, 1.56495
Dipole moment mu (Debye): 1.4906
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 962.6261
Zero-point vibrational energy (Hartree): 0.15959
Internal energy at 0 K (Hartree): -385.862195
Internal energy at 298.15 K (Hartree): -385.854408
Enthalpy at 298.15 K (Hartree): -385.853464
Free energy at 298.15 K (Hartree): -385.89371
Heat capacity at 298.15 K (cal/mol K): 31.887
Atomization energy at 0 K (kcal/mol): -1895.5227113901
Atomization energy at 298.15 K (kcal/mol): -1907.5238210151
Atomization enthalpy at 298.15 K (kcal/mol): -1918.192729033
Atomization free energy at 298.15 K (kcal/mol): -1766.0437593481