Molecule SMILES: CC12CC1(CC#N)CO2
Rotational constants A, B, C (GHz): 3.5088, 1.0435, 0.94479
Dipole moment mu (Debye): 3.4765
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1274.4325
Zero-point vibrational energy (Hartree): 0.146507
Internal energy at 0 K (Hartree): -401.926925
Internal energy at 298.15 K (Hartree): -401.918125
Enthalpy at 298.15 K (Hartree): -401.917181
Free energy at 298.15 K (Hartree): -401.960902
Heat capacity at 298.15 K (cal/mol K): 32.439
Atomization energy at 0 K (kcal/mol): -1787.537197616
Atomization energy at 298.15 K (kcal/mol): -1798.013460371
Atomization enthalpy at 298.15 K (kcal/mol): -1808.089372384
Atomization free energy at 298.15 K (kcal/mol): -1665.9805466991