Molecule SMILES: Cc1ncnn1CC#N
Rotational constants A, B, C (GHz): 3.01885, 1.32419, 1.0442
Dipole moment mu (Debye): 3.108
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1120.1117
Zero-point vibrational energy (Hartree): 0.11399
Internal energy at 0 K (Hartree): -413.026892
Internal energy at 298.15 K (Hartree): -413.018644
Enthalpy at 298.15 K (Hartree): -413.0177
Free energy at 298.15 K (Hartree): -413.06096
Heat capacity at 298.15 K (cal/mol K): 28.602
Atomization energy at 0 K (kcal/mol): -1541.13072855
Atomization energy at 298.15 K (kcal/mol): -1549.286463023
Atomization enthalpy at 298.15 K (kcal/mol): -1557.583387021
Atomization free energy at 298.15 K (kcal/mol): -1439.019326525