Molecule SMILES: CC1C2C3CC3(C#N)N12
Rotational constants A, B, C (GHz): 2.43619, 1.86142, 1.26674
Dipole moment mu (Debye): 4.2986
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1006.1859
Zero-point vibrational energy (Hartree): 0.136459
Internal energy at 0 K (Hartree): -380.821007
Internal energy at 298.15 K (Hartree): -380.813235
Enthalpy at 298.15 K (Hartree): -380.812291
Free energy at 298.15 K (Hartree): -380.85309
Heat capacity at 298.15 K (cal/mol K): 30.041
Atomization energy at 0 K (kcal/mol): -1709.1443807731
Atomization energy at 298.15 K (kcal/mol): -1719.3771700361
Atomization enthalpy at 298.15 K (kcal/mol): -1728.860086044
Atomization free energy at 298.15 K (kcal/mol): -1593.0326254491