Molecule SMILES: Cc1c(oc(n1)C#N)N
Rotational constants A, B, C (GHz): 3.60391, 1.16687, 0.88708
Dipole moment mu (Debye): 6.7833
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.174
Electronic spatial extent r2 (Bohr^2): 1230.3947
Zero-point vibrational energy (Hartree): 0.101066
Internal energy at 0 K (Hartree): -432.91458
Internal energy at 298.15 K (Hartree): -432.906068
Enthalpy at 298.15 K (Hartree): -432.905124
Free energy at 298.15 K (Hartree): -432.948166
Heat capacity at 298.15 K (cal/mol K): 30.148
Atomization energy at 0 K (kcal/mol): -1482.924876237
Atomization energy at 298.15 K (kcal/mol): -1490.02639559
Atomization enthalpy at 298.15 K (kcal/mol): -1497.730323583
Atomization free energy at 298.15 K (kcal/mol): -1387.248579007