Molecule SMILES: CC1C=CC23CC12OC3
Rotational constants A, B, C (GHz): 2.82956, 1.71302, 1.42609
Dipole moment mu (Debye): 1.5106
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 993.0712
Zero-point vibrational energy (Hartree): 0.160228
Internal energy at 0 K (Hartree): -385.839229
Internal energy at 298.15 K (Hartree): -385.831752
Enthalpy at 298.15 K (Hartree): -385.830808
Free energy at 298.15 K (Hartree): -385.870676
Heat capacity at 298.15 K (cal/mol K): 30.403
Atomization energy at 0 K (kcal/mol): -1881.1113396961
Atomization energy at 298.15 K (kcal/mol): -1893.3069771111
Atomization enthalpy at 298.15 K (kcal/mol): -1903.975885129
Atomization free energy at 298.15 K (kcal/mol): -1751.5897170421