Molecule SMILES: CC12CC1(CO2)C#N
Rotational constants A, B, C (GHz): 3.38337, 1.80151, 1.50992
Dipole moment mu (Debye): 2.9946
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 870.8081
Zero-point vibrational energy (Hartree): 0.1184
Internal energy at 0 K (Hartree): -362.642035
Internal energy at 298.15 K (Hartree): -362.634639
Enthalpy at 298.15 K (Hartree): -362.633694
Free energy at 298.15 K (Hartree): -362.673568
Heat capacity at 298.15 K (cal/mol K): 27.476
Atomization energy at 0 K (kcal/mol): -1512.9568294681
Atomization energy at 298.15 K (kcal/mol): -1521.6478291181
Atomization enthalpy at 298.15 K (kcal/mol): -1529.944753116
Atomization free energy at 298.15 K (kcal/mol): -1412.364626732