Molecule SMILES: CCn1c(ncn1)C#N
Rotational constants A, B, C (GHz): 2.07649, 1.79107, 1.02498
Dipole moment mu (Debye): 3.6544
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1121.4819
Zero-point vibrational energy (Hartree): 0.114686
Internal energy at 0 K (Hartree): -413.029522
Internal energy at 298.15 K (Hartree): -413.021506
Enthalpy at 298.15 K (Hartree): -413.020561
Free energy at 298.15 K (Hartree): -413.063036
Heat capacity at 298.15 K (cal/mol K): 28.274
Atomization energy at 0 K (kcal/mol): -1542.78107722
Atomization energy at 298.15 K (kcal/mol): -1551.082393781
Atomization enthalpy at 298.15 K (kcal/mol): -1559.37869027
Atomization free energy at 298.15 K (kcal/mol): -1440.322035209