Molecule SMILES: CC12CC3=CCOC1C23
Rotational constants A, B, C (GHz): 3.38305, 1.62451, 1.29709
Dipole moment mu (Debye): 1.0358
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1016.6154
Zero-point vibrational energy (Hartree): 0.160018
Internal energy at 0 K (Hartree): -385.814436
Internal energy at 298.15 K (Hartree): -385.807027
Enthalpy at 298.15 K (Hartree): -385.806083
Free energy at 298.15 K (Hartree): -385.845713
Heat capacity at 298.15 K (cal/mol K): 30.384
Atomization energy at 0 K (kcal/mol): -1865.5535090591
Atomization energy at 298.15 K (kcal/mol): -1877.7918170861
Atomization enthalpy at 298.15 K (kcal/mol): -1888.460725104
Atomization free energy at 298.15 K (kcal/mol): -1735.9252098751