Molecule SMILES: CC12CC3C1C3(N2)C#N
Rotational constants A, B, C (GHz): 4.08915, 1.25024, 1.11871
Dipole moment mu (Debye): 5.0181
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1105.2899
Zero-point vibrational energy (Hartree): 0.136788
Internal energy at 0 K (Hartree): -380.826601
Internal energy at 298.15 K (Hartree): -380.819014
Enthalpy at 298.15 K (Hartree): -380.81807
Free energy at 298.15 K (Hartree): -380.858402
Heat capacity at 298.15 K (cal/mol K): 29.885
Atomization energy at 0 K (kcal/mol): -1712.654666119
Atomization energy at 298.15 K (kcal/mol): -1723.0035445471
Atomization enthalpy at 298.15 K (kcal/mol): -1732.486460555
Atomization free energy at 298.15 K (kcal/mol): -1596.3659532571