Molecule SMILES: Cn1c(cnn1)CC#N
Rotational constants A, B, C (GHz): 3.22849, 1.26681, 1.01129
Dipole moment mu (Debye): 3.7472
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1134.9643
Zero-point vibrational energy (Hartree): 0.113836
Internal energy at 0 K (Hartree): -413.001448
Internal energy at 298.15 K (Hartree): -412.99326
Enthalpy at 298.15 K (Hartree): -412.992316
Free energy at 298.15 K (Hartree): -413.035034
Heat capacity at 298.15 K (cal/mol K): 28.676
Atomization energy at 0 K (kcal/mol): -1525.164389554
Atomization energy at 298.15 K (kcal/mol): -1533.357774567
Atomization enthalpy at 298.15 K (kcal/mol): -1541.654698565
Atomization free energy at 298.15 K (kcal/mol): -1422.750528191