Molecule SMILES: CC12OC3(C)C1C=CC23
Rotational constants A, B, C (GHz): 2.4271, 1.9904, 1.41617
Dipole moment mu (Debye): 1.4897
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 991.9679
Zero-point vibrational energy (Hartree): 0.157969
Internal energy at 0 K (Hartree): -385.836344
Internal energy at 298.15 K (Hartree): -385.828377
Enthalpy at 298.15 K (Hartree): -385.827433
Free energy at 298.15 K (Hartree): -385.868098
Heat capacity at 298.15 K (cal/mol K): 32.189
Atomization energy at 0 K (kcal/mol): -1879.300976231
Atomization energy at 298.15 K (kcal/mol): -1891.189134236
Atomization enthalpy at 298.15 K (kcal/mol): -1901.858042254
Atomization free energy at 298.15 K (kcal/mol): -1749.97199884