Molecule SMILES: CC12CC1(O)C(O2)C#N
Rotational constants A, B, C (GHz): 2.8907, 1.33514, 1.10995
Dipole moment mu (Debye): 4.0029
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1112.7987
Zero-point vibrational energy (Hartree): 0.122188
Internal energy at 0 K (Hartree): -437.851325
Internal energy at 298.15 K (Hartree): -437.842687
Enthalpy at 298.15 K (Hartree): -437.841743
Free energy at 298.15 K (Hartree): -437.884432
Heat capacity at 298.15 K (cal/mol K): 32.096
Atomization energy at 0 K (kcal/mol): -1603.764284367
Atomization energy at 298.15 K (kcal/mol): -1612.564470583
Atomization enthalpy at 298.15 K (kcal/mol): -1621.4543905861
Atomization free energy at 298.15 K (kcal/mol): -1494.77663872