Molecule SMILES: CC1C2CCN2C1C#N
Rotational constants A, B, C (GHz): 2.2158, 1.75693, 1.32503
Dipole moment mu (Debye): 3.4569
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1044.1219
Zero-point vibrational energy (Hartree): 0.160463
Internal energy at 0 K (Hartree): -382.039619
Internal energy at 298.15 K (Hartree): -382.031318
Enthalpy at 298.15 K (Hartree): -382.030374
Free energy at 298.15 K (Hartree): -382.072995
Heat capacity at 298.15 K (cal/mol K): 31.337
Atomization energy at 0 K (kcal/mol): -1845.9827583671
Atomization energy at 298.15 K (kcal/mol): -1857.6607008571
Atomization enthalpy at 298.15 K (kcal/mol): -1868.329608875
Atomization free energy at 298.15 K (kcal/mol): -1717.3114104081