Molecule SMILES: Cc1cncn1CC#N
Rotational constants A, B, C (GHz): 2.95519, 1.29032, 1.02221
Dipole moment mu (Debye): 3.473
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1154.2535
Zero-point vibrational energy (Hartree): 0.125641
Internal energy at 0 K (Hartree): -396.976573
Internal energy at 298.15 K (Hartree): -396.968245
Enthalpy at 298.15 K (Hartree): -396.967301
Free energy at 298.15 K (Hartree): -397.010287
Heat capacity at 298.15 K (cal/mol K): 29.752
Atomization energy at 0 K (kcal/mol): -1658.159274523
Atomization energy at 298.15 K (kcal/mol): -1667.1539885291
Atomization enthalpy at 298.15 K (kcal/mol): -1676.043908532
Atomization free energy at 298.15 K (kcal/mol): -1549.448360345