Molecule SMILES: CC1C2C3C(C#N)N2C13
Rotational constants A, B, C (GHz): 5.18777, 1.06936, 1.02438
Dipole moment mu (Debye): 4.7398
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1185.6397
Zero-point vibrational energy (Hartree): 0.136366
Internal energy at 0 K (Hartree): -380.784504
Internal energy at 298.15 K (Hartree): -380.776982
Enthalpy at 298.15 K (Hartree): -380.776038
Free energy at 298.15 K (Hartree): -380.816504
Heat capacity at 298.15 K (cal/mol K): 28.938
Atomization energy at 0 K (kcal/mol): -1686.2384197461
Atomization energy at 298.15 K (kcal/mol): -1696.6280862591
Atomization enthalpy at 298.15 K (kcal/mol): -1706.111002267
Atomization free energy at 298.15 K (kcal/mol): -1570.0745811751