Molecule SMILES: CC12CC1CCC1OC21
Rotational constants A, B, C (GHz): 2.4938, 1.6874, 1.38888
Dipole moment mu (Debye): 1.7725
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 1049.1697
Zero-point vibrational energy (Hartree): 0.184259
Internal energy at 0 K (Hartree): -387.081717
Internal energy at 298.15 K (Hartree): -387.073835
Enthalpy at 298.15 K (Hartree): -387.072891
Free energy at 298.15 K (Hartree): -387.113513
Heat capacity at 298.15 K (cal/mol K): 32.203
Atomization energy at 0 K (kcal/mol): -2032.9321221741
Atomization energy at 298.15 K (kcal/mol): -2046.6507239321
Atomization enthalpy at 298.15 K (kcal/mol): -2058.50562396
Atomization free energy at 298.15 K (kcal/mol): -1890.2585383891