Molecule SMILES: CC12C3CC1C(C#N)N23
Rotational constants A, B, C (GHz): 2.89226, 1.55081, 1.24844
Dipole moment mu (Debye): 4.7331
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1032.4724
Zero-point vibrational energy (Hartree): 0.13669
Internal energy at 0 K (Hartree): -380.821799
Internal energy at 298.15 K (Hartree): -380.814179
Enthalpy at 298.15 K (Hartree): -380.813235
Free energy at 298.15 K (Hartree): -380.853826
Heat capacity at 298.15 K (cal/mol K): 29.371
Atomization energy at 0 K (kcal/mol): -1709.6413679011
Atomization energy at 298.15 K (kcal/mol): -1719.9695385321
Atomization enthalpy at 298.15 K (kcal/mol): -1729.45245454
Atomization free energy at 298.15 K (kcal/mol): -1593.4944720731