Molecule SMILES: CC12CC1C(CO2)C#N
Rotational constants A, B, C (GHz): 2.89626, 1.26668, 1.21989
Dipole moment mu (Debye): 3.9313
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1117.774
Zero-point vibrational energy (Hartree): 0.148191
Internal energy at 0 K (Hartree): -401.957074
Internal energy at 298.15 K (Hartree): -401.948908
Enthalpy at 298.15 K (Hartree): -401.947964
Free energy at 298.15 K (Hartree): -401.98977
Heat capacity at 298.15 K (cal/mol K): 31.245
Atomization energy at 0 K (kcal/mol): -1806.455966457
Atomization energy at 298.15 K (kcal/mol): -1817.3300699181
Atomization enthalpy at 298.15 K (kcal/mol): -1827.405981931
Atomization free energy at 298.15 K (kcal/mol): -1684.0954765111