Molecule SMILES: c1c(c(no1)N)C#N
Rotational constants A, B, C (GHz): 3.75543, 1.93394, 1.27774
Dipole moment mu (Debye): 1.5063
Isotropic polarizability alpha (Bohr^3): 59.18
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 845.915
Zero-point vibrational energy (Hartree): 0.073765
Internal energy at 0 K (Hartree): -393.589854
Internal energy at 298.15 K (Hartree): -393.583265
Enthalpy at 298.15 K (Hartree): -393.582321
Free energy at 298.15 K (Hartree): -393.620657
Heat capacity at 298.15 K (cal/mol K): 24.148
Atomization energy at 0 K (kcal/mol): -1183.347059565
Atomization energy at 298.15 K (kcal/mol): -1188.988992984
Atomization enthalpy at 298.15 K (kcal/mol): -1194.914560471
Atomization free energy at 298.15 K (kcal/mol): -1108.422484965