Molecule SMILES: CC1C2C3CC2(C#N)N13
Rotational constants A, B, C (GHz): 3.09099, 1.47389, 1.14562
Dipole moment mu (Debye): 4.4773
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1079.6207
Zero-point vibrational energy (Hartree): 0.136394
Internal energy at 0 K (Hartree): -380.788873
Internal energy at 298.15 K (Hartree): -380.781315
Enthalpy at 298.15 K (Hartree): -380.780371
Free energy at 298.15 K (Hartree): -380.820774
Heat capacity at 298.15 K (cal/mol K): 29.375
Atomization energy at 0 K (kcal/mol): -1688.9800065671
Atomization energy at 298.15 K (kcal/mol): -1699.3470827561
Atomization enthalpy at 298.15 K (kcal/mol): -1708.829998764
Atomization free energy at 298.15 K (kcal/mol): -1572.754044605