Molecule SMILES: C1CC2C3CC(C3)OC12
Rotational constants A, B, C (GHz): 2.96167, 1.75358, 1.47677
Dipole moment mu (Debye): 1.3407
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 980.1962
Zero-point vibrational energy (Hartree): 0.186157
Internal energy at 0 K (Hartree): -387.06876
Internal energy at 298.15 K (Hartree): -387.061875
Enthalpy at 298.15 K (Hartree): -387.060931
Free energy at 298.15 K (Hartree): -387.099698
Heat capacity at 298.15 K (cal/mol K): 29.394
Atomization energy at 0 K (kcal/mol): -2024.8014880611
Atomization energy at 298.15 K (kcal/mol): -2039.1457162921
Atomization enthalpy at 298.15 K (kcal/mol): -2051.00061632
Atomization free energy at 298.15 K (kcal/mol): -1881.5895015541