Molecule SMILES: CC1C2C3C1C(C#N)N23
Rotational constants A, B, C (GHz): 3.00819, 1.49302, 1.21238
Dipole moment mu (Debye): 4.4973
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1048.4326
Zero-point vibrational energy (Hartree): 0.137012
Internal energy at 0 K (Hartree): -380.815336
Internal energy at 298.15 K (Hartree): -380.807894
Enthalpy at 298.15 K (Hartree): -380.80695
Free energy at 298.15 K (Hartree): -380.847167
Heat capacity at 298.15 K (cal/mol K): 28.933
Atomization energy at 0 K (kcal/mol): -1705.5857772341
Atomization energy at 298.15 K (kcal/mol): -1716.0256444671
Atomization enthalpy at 298.15 K (kcal/mol): -1725.508560475
Atomization free energy at 298.15 K (kcal/mol): -1589.3158896421