Molecule SMILES: CC12CC3(C#N)C1CN23
Rotational constants A, B, C (GHz): 4.00747, 1.3465, 1.1594
Dipole moment mu (Debye): 4.8252
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1067.0847
Zero-point vibrational energy (Hartree): 0.136014
Internal energy at 0 K (Hartree): -380.794128
Internal energy at 298.15 K (Hartree): -380.786451
Enthalpy at 298.15 K (Hartree): -380.785507
Free energy at 298.15 K (Hartree): -380.826007
Heat capacity at 298.15 K (cal/mol K): 29.869
Atomization energy at 0 K (kcal/mol): -1692.277566362
Atomization energy at 298.15 K (kcal/mol): -1702.5699689801
Atomization enthalpy at 298.15 K (kcal/mol): -1712.052884988
Atomization free energy at 298.15 K (kcal/mol): -1576.0377992021