Molecule SMILES: CC12C=CC3(C)OC1C23
Rotational constants A, B, C (GHz): 3.42429, 1.55245, 1.35531
Dipole moment mu (Debye): 1.4826
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1024.361
Zero-point vibrational energy (Hartree): 0.158228
Internal energy at 0 K (Hartree): -385.858174
Internal energy at 298.15 K (Hartree): -385.850289
Enthalpy at 298.15 K (Hartree): -385.849345
Free energy at 298.15 K (Hartree): -385.889759
Heat capacity at 298.15 K (cal/mol K): 32.148
Atomization energy at 0 K (kcal/mol): -1892.9994977011
Atomization energy at 298.15 K (kcal/mol): -1904.9391114441
Atomization enthalpy at 298.15 K (kcal/mol): -1915.608019462
Atomization free energy at 298.15 K (kcal/mol): -1763.5644712891