Molecule SMILES: CC12CC3CCC1(O)C23
Rotational constants A, B, C (GHz): 2.49124, 1.8719, 1.32156
Dipole moment mu (Debye): 1.3399
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1039.5385
Zero-point vibrational energy (Hartree): 0.183484
Internal energy at 0 K (Hartree): -387.077169
Internal energy at 298.15 K (Hartree): -387.06903
Enthalpy at 298.15 K (Hartree): -387.068086
Free energy at 298.15 K (Hartree): -387.109044
Heat capacity at 298.15 K (cal/mol K): 33.297
Atomization energy at 0 K (kcal/mol): -2030.0782112421
Atomization energy at 298.15 K (kcal/mol): -2043.6355431871
Atomization enthalpy at 298.15 K (kcal/mol): -2055.490443215
Atomization free energy at 298.15 K (kcal/mol): -1887.4542006681