Molecule SMILES: CC1=CCC2(NC12)C#N
Rotational constants A, B, C (GHz): 3.78712, 1.15751, 1.03602
Dipole moment mu (Debye): 3.5625
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1183.3705
Zero-point vibrational energy (Hartree): 0.136922
Internal energy at 0 K (Hartree): -380.875898
Internal energy at 298.15 K (Hartree): -380.867874
Enthalpy at 298.15 K (Hartree): -380.866929
Free energy at 298.15 K (Hartree): -380.908327
Heat capacity at 298.15 K (cal/mol K): 30.59
Atomization energy at 0 K (kcal/mol): -1743.588977292
Atomization energy at 298.15 K (kcal/mol): -1753.663634287
Atomization enthalpy at 298.15 K (kcal/mol): -1763.145922786
Atomization free energy at 298.15 K (kcal/mol): -1627.6943400821