Molecule SMILES: CC12CCC1(N2)C#N
Rotational constants A, B, C (GHz): 3.22553, 1.86425, 1.47724
Dipole moment mu (Debye): 5.002
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 892.8503
Zero-point vibrational energy (Hartree): 0.131
Internal energy at 0 K (Hartree): -342.767484
Internal energy at 298.15 K (Hartree): -342.759985
Enthalpy at 298.15 K (Hartree): -342.75904
Free energy at 298.15 K (Hartree): -342.799067
Heat capacity at 298.15 K (cal/mol K): 28.176
Atomization energy at 0 K (kcal/mol): -1579.4062675141
Atomization energy at 298.15 K (kcal/mol): -1588.921186481
Atomization enthalpy at 298.15 K (kcal/mol): -1597.811106484
Atomization free energy at 298.15 K (kcal/mol): -1472.107876095