Molecule SMILES: CC1C2CC1(O)C1CC21
Rotational constants A, B, C (GHz): 2.47448, 1.71306, 1.44257
Dipole moment mu (Debye): 1.3435
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1028.8426
Zero-point vibrational energy (Hartree): 0.183945
Internal energy at 0 K (Hartree): -387.050339
Internal energy at 298.15 K (Hartree): -387.042474
Enthalpy at 298.15 K (Hartree): -387.04153
Free energy at 298.15 K (Hartree): -387.081931
Heat capacity at 298.15 K (cal/mol K): 32.979
Atomization energy at 0 K (kcal/mol): -2013.2421447721
Atomization energy at 298.15 K (kcal/mol): -2026.9714141831
Atomization enthalpy at 298.15 K (kcal/mol): -2038.826314211
Atomization free energy at 298.15 K (kcal/mol): -1870.4405491511