Molecule SMILES: CCC12NC1CC2C#N
Rotational constants A, B, C (GHz): 1.99729, 1.65642, 1.09472
Dipole moment mu (Debye): 5.494
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1167.9904
Zero-point vibrational energy (Hartree): 0.159662
Internal energy at 0 K (Hartree): -382.048209
Internal energy at 298.15 K (Hartree): -382.039409
Enthalpy at 298.15 K (Hartree): -382.038465
Free energy at 298.15 K (Hartree): -382.081965
Heat capacity at 298.15 K (cal/mol K): 32.788
Atomization energy at 0 K (kcal/mol): -1851.373060677
Atomization energy at 298.15 K (kcal/mol): -1862.737876176
Atomization enthalpy at 298.15 K (kcal/mol): -1873.406784194
Atomization free energy at 298.15 K (kcal/mol): -1722.9401661381