Molecule SMILES: Cc1c(nnn1C)C#N
Rotational constants A, B, C (GHz): 3.37867, 1.31332, 0.9571
Dipole moment mu (Debye): 7.2215
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1165.2036
Zero-point vibrational energy (Hartree): 0.113042
Internal energy at 0 K (Hartree): -413.014536
Internal energy at 298.15 K (Hartree): -413.005985
Enthalpy at 298.15 K (Hartree): -413.005041
Free energy at 298.15 K (Hartree): -413.048076
Heat capacity at 298.15 K (cal/mol K): 29.754
Atomization energy at 0 K (kcal/mol): -1533.377227346
Atomization energy at 298.15 K (kcal/mol): -1541.342826592
Atomization enthalpy at 298.15 K (kcal/mol): -1549.63975059
Atomization free energy at 298.15 K (kcal/mol): -1430.934500569