Molecule SMILES: CC12CC3OC1CC23C
Rotational constants A, B, C (GHz): 2.11068, 1.96259, 1.71498
Dipole moment mu (Debye): 1.7741
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 980.1496
Zero-point vibrational energy (Hartree): 0.183092
Internal energy at 0 K (Hartree): -387.061847
Internal energy at 298.15 K (Hartree): -387.053925
Enthalpy at 298.15 K (Hartree): -387.052981
Free energy at 298.15 K (Hartree): -387.093521
Heat capacity at 298.15 K (cal/mol K): 32.531
Atomization energy at 0 K (kcal/mol): -2020.4635183441
Atomization energy at 298.15 K (kcal/mol): -2034.157019742
Atomization enthalpy at 298.15 K (kcal/mol): -2046.01191977
Atomization free energy at 298.15 K (kcal/mol): -1877.7133784611