Molecule SMILES: CC12CC3(C)C1C2C3O
Rotational constants A, B, C (GHz): 2.90379, 1.47455, 1.16481
Dipole moment mu (Debye): 1.769
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1138.1152
Zero-point vibrational energy (Hartree): 0.181559
Internal energy at 0 K (Hartree): -387.050288
Internal energy at 298.15 K (Hartree): -387.041532
Enthalpy at 298.15 K (Hartree): -387.040588
Free energy at 298.15 K (Hartree): -387.082789
Heat capacity at 298.15 K (cal/mol K): 34.987
Atomization energy at 0 K (kcal/mol): -2013.2101418131
Atomization energy at 298.15 K (kcal/mol): -2026.3803007051
Atomization enthalpy at 298.15 K (kcal/mol): -2038.235200733
Atomization free energy at 298.15 K (kcal/mol): -1870.9789518731