Molecule SMILES: CCc1c(nn[nH]1)C#N
Rotational constants A, B, C (GHz): 2.03214, 1.64338, 0.96355
Dipole moment mu (Debye): 6.8054
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1178.8953
Zero-point vibrational energy (Hartree): 0.114113
Internal energy at 0 K (Hartree): -413.011802
Internal energy at 298.15 K (Hartree): -413.003606
Enthalpy at 298.15 K (Hartree): -413.002662
Free energy at 298.15 K (Hartree): -413.045733
Heat capacity at 298.15 K (cal/mol K): 29
Atomization energy at 0 K (kcal/mol): -1531.66161774
Atomization energy at 298.15 K (kcal/mol): -1539.849982681
Atomization enthalpy at 298.15 K (kcal/mol): -1548.146906679
Atomization free energy at 298.15 K (kcal/mol): -1429.464246982