Molecule SMILES: CC1CC2(CC12O)C#N
Rotational constants A, B, C (GHz): 2.96938, 1.25683, 1.06038
Dipole moment mu (Debye): 4.6446
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1177.058
Zero-point vibrational energy (Hartree): 0.147133
Internal energy at 0 K (Hartree): -401.941768
Internal energy at 298.15 K (Hartree): -401.933052
Enthalpy at 298.15 K (Hartree): -401.932108
Free energy at 298.15 K (Hartree): -401.974866
Heat capacity at 298.15 K (cal/mol K): 33.187
Atomization energy at 0 K (kcal/mol): -1796.8513137031
Atomization energy at 298.15 K (kcal/mol): -1807.3802872141
Atomization enthalpy at 298.15 K (kcal/mol): -1817.456199227
Atomization free energy at 298.15 K (kcal/mol): -1674.7430823751