Molecule SMILES: C1CC11C2CC=CC1O2
Rotational constants A, B, C (GHz): 2.90019, 1.59376, 1.55723
Dipole moment mu (Debye): 1.7054
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 976.4964
Zero-point vibrational energy (Hartree): 0.160849
Internal energy at 0 K (Hartree): -385.854731
Internal energy at 298.15 K (Hartree): -385.847618
Enthalpy at 298.15 K (Hartree): -385.846674
Free energy at 298.15 K (Hartree): -385.885846
Heat capacity at 298.15 K (cal/mol K): 29.549
Atomization energy at 0 K (kcal/mol): -1890.8389842141
Atomization energy at 298.15 K (kcal/mol): -1903.2630349051
Atomization enthalpy at 298.15 K (kcal/mol): -1913.931942923
Atomization free energy at 298.15 K (kcal/mol): -1761.1090285721