Molecule SMILES: CCC1(NC2CC12)C#N
Rotational constants A, B, C (GHz): 2.37454, 1.51636, 1.15176
Dipole moment mu (Debye): 3.0483
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1136.8762
Zero-point vibrational energy (Hartree): 0.159432
Internal energy at 0 K (Hartree): -382.03889
Internal energy at 298.15 K (Hartree): -382.030213
Enthalpy at 298.15 K (Hartree): -382.029269
Free energy at 298.15 K (Hartree): -382.072054
Heat capacity at 298.15 K (cal/mol K): 33.103
Atomization energy at 0 K (kcal/mol): -1845.525304306
Atomization energy at 298.15 K (kcal/mol): -1856.9673034121
Atomization enthalpy at 298.15 K (kcal/mol): -1867.63621143
Atomization free energy at 298.15 K (kcal/mol): -1716.720924439