Molecule SMILES: c1c[nH]cc1NCC#N
Rotational constants A, B, C (GHz): 7.08618, 0.74707, 0.67978
Dipole moment mu (Debye): 5.2041
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1546.4077
Zero-point vibrational energy (Hartree): 0.126176
Internal energy at 0 K (Hartree): -396.960417
Internal energy at 298.15 K (Hartree): -396.952075
Enthalpy at 298.15 K (Hartree): -396.951131
Free energy at 298.15 K (Hartree): -396.994116
Heat capacity at 298.15 K (cal/mol K): 30.588
Atomization energy at 0 K (kcal/mol): -1648.021239119
Atomization energy at 298.15 K (kcal/mol): -1657.007167999
Atomization enthalpy at 298.15 K (kcal/mol): -1665.897088002
Atomization free energy at 298.15 K (kcal/mol): -1539.300912306