Molecule SMILES: Cc1c(n[nH]n1)N=CN
Rotational constants A, B, C (GHz): 3.38753, 1.09441, 0.83411
Dipole moment mu (Debye): 3.1702
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1326.7281
Zero-point vibrational energy (Hartree): 0.125702
Internal energy at 0 K (Hartree): -430.268978
Internal energy at 298.15 K (Hartree): -430.260025
Enthalpy at 298.15 K (Hartree): -430.259081
Free energy at 298.15 K (Hartree): -430.303612
Heat capacity at 298.15 K (cal/mol K): 31.491
Atomization energy at 0 K (kcal/mol): -1544.095081066
Atomization energy at 298.15 K (kcal/mol): -1552.696346929
Atomization enthalpy at 298.15 K (kcal/mol): -1561.586266932
Atomization free energy at 298.15 K (kcal/mol): -1435.34526133