Molecule SMILES: CCn1cnc(n1)C#N
Rotational constants A, B, C (GHz): 4.29548, 1.00188, 0.85626
Dipole moment mu (Debye): 7.3572
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1312.4282
Zero-point vibrational energy (Hartree): 0.114551
Internal energy at 0 K (Hartree): -413.030208
Internal energy at 298.15 K (Hartree): -413.022181
Enthalpy at 298.15 K (Hartree): -413.021236
Free energy at 298.15 K (Hartree): -413.063669
Heat capacity at 298.15 K (cal/mol K): 28.358
Atomization energy at 0 K (kcal/mol): -1543.211548394
Atomization energy at 298.15 K (kcal/mol): -1551.505962356
Atomization enthalpy at 298.15 K (kcal/mol): -1559.802258845
Atomization free energy at 298.15 K (kcal/mol): -1440.719248406