Molecule SMILES: CNC1(CC2CC12)C#N
Rotational constants A, B, C (GHz): 2.38666, 1.51837, 1.15988
Dipole moment mu (Debye): 4.4825
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1130.0856
Zero-point vibrational energy (Hartree): 0.159679
Internal energy at 0 K (Hartree): -382.03965
Internal energy at 298.15 K (Hartree): -382.03097
Enthalpy at 298.15 K (Hartree): -382.030026
Free energy at 298.15 K (Hartree): -382.072777
Heat capacity at 298.15 K (cal/mol K): 33.066
Atomization energy at 0 K (kcal/mol): -1846.002211146
Atomization energy at 298.15 K (kcal/mol): -1857.4423277251
Atomization enthalpy at 298.15 K (kcal/mol): -1868.111235743
Atomization free energy at 298.15 K (kcal/mol): -1717.174613446