Molecule SMILES: NC1(CC2CC1C2)C#N
Rotational constants A, B, C (GHz): 2.83606, 1.53812, 1.31856
Dipole moment mu (Debye): 3.0619
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1030.7304
Zero-point vibrational energy (Hartree): 0.162452
Internal energy at 0 K (Hartree): -382.071806
Internal energy at 298.15 K (Hartree): -382.064134
Enthalpy at 298.15 K (Hartree): -382.06319
Free energy at 298.15 K (Hartree): -382.103562
Heat capacity at 298.15 K (cal/mol K): 31.046
Atomization energy at 0 K (kcal/mol): -1866.18039055
Atomization energy at 298.15 K (kcal/mol): -1878.2530362011
Atomization enthalpy at 298.15 K (kcal/mol): -1888.921944219
Atomization free energy at 298.15 K (kcal/mol): -1736.492478011