Molecule SMILES: CC12CC3C(CN13)OC2
Rotational constants A, B, C (GHz): 2.73952, 1.85179, 1.69553
Dipole moment mu (Debye): 0.3228
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 927.969
Zero-point vibrational energy (Hartree): 0.173203
Internal energy at 0 K (Hartree): -403.103666
Internal energy at 298.15 K (Hartree): -403.096607
Enthalpy at 298.15 K (Hartree): -403.095663
Free energy at 298.15 K (Hartree): -403.134487
Heat capacity at 298.15 K (cal/mol K): 29.864
Atomization energy at 0 K (kcal/mol): -1898.101145871
Atomization energy at 298.15 K (kcal/mol): -1911.4470072831
Atomization enthalpy at 298.15 K (kcal/mol): -1922.708911306
Atomization free energy at 298.15 K (kcal/mol): -1761.1931147781