Molecule SMILES: c1cn(c(n1)O)CC#N
Rotational constants A, B, C (GHz): 3.08737, 1.26038, 0.99636
Dipole moment mu (Debye): 3.0852
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1136.5947
Zero-point vibrational energy (Hartree): 0.102463
Internal energy at 0 K (Hartree): -432.90993
Internal energy at 298.15 K (Hartree): -432.902039
Enthalpy at 298.15 K (Hartree): -432.901095
Free energy at 298.15 K (Hartree): -432.943586
Heat capacity at 298.15 K (cal/mol K): 28.404
Atomization energy at 0 K (kcal/mol): -1480.006959387
Atomization energy at 298.15 K (kcal/mol): -1487.4981618291
Atomization enthalpy at 298.15 K (kcal/mol): -1495.202089822
Atomization free energy at 298.15 K (kcal/mol): -1384.374587787