Molecule SMILES: CC12CC(N1)(C=C2)C#N
Rotational constants A, B, C (GHz): 3.9707, 1.26681, 1.12832
Dipole moment mu (Debye): 4.6061
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1098.3986
Zero-point vibrational energy (Hartree): 0.136477
Internal energy at 0 K (Hartree): -380.834793
Internal energy at 298.15 K (Hartree): -380.82709
Enthalpy at 298.15 K (Hartree): -380.826145
Free energy at 298.15 K (Hartree): -380.866617
Heat capacity at 298.15 K (cal/mol K): 30.558
Atomization energy at 0 K (kcal/mol): -1717.795219847
Atomization energy at 298.15 K (kcal/mol): -1728.0713072311
Atomization enthalpy at 298.15 K (kcal/mol): -1737.55359573
Atomization free energy at 298.15 K (kcal/mol): -1601.5209396921