Molecule SMILES: CC12CCC(CC1)OC2
Rotational constants A, B, C (GHz): 2.47225, 1.59898, 1.57904
Dipole moment mu (Debye): 1.499
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1044.5625
Zero-point vibrational energy (Hartree): 0.209076
Internal energy at 0 K (Hartree): -388.321263
Internal energy at 298.15 K (Hartree): -388.313125
Enthalpy at 298.15 K (Hartree): -388.312181
Free energy at 298.15 K (Hartree): -388.35366
Heat capacity at 298.15 K (cal/mol K): 33.071
Atomization energy at 0 K (kcal/mol): -2182.9067731741
Atomization energy at 298.15 K (kcal/mol): -2198.2418381161
Atomization enthalpy at 298.15 K (kcal/mol): -2211.282730154
Atomization free energy at 298.15 K (kcal/mol): -2027.2393605261