Molecule SMILES: CC12CC3OC1C=CC23
Rotational constants A, B, C (GHz): 2.41813, 2.24424, 1.72824
Dipole moment mu (Debye): 1.4933
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 890.8243
Zero-point vibrational energy (Hartree): 0.16146
Internal energy at 0 K (Hartree): -385.875172
Internal energy at 298.15 K (Hartree): -385.868415
Enthalpy at 298.15 K (Hartree): -385.867471
Free energy at 298.15 K (Hartree): -385.905694
Heat capacity at 298.15 K (cal/mol K): 28.98
Atomization energy at 0 K (kcal/mol): -1903.6658956831
Atomization energy at 298.15 K (kcal/mol): -1916.3133395781
Atomization enthalpy at 298.15 K (kcal/mol): -1926.982247596
Atomization free energy at 298.15 K (kcal/mol): -1773.563827204