Molecule SMILES: CC12CNC1(CN2)C#C
Rotational constants A, B, C (GHz): 2.33183, 1.49322, 1.44305
Dipole moment mu (Debye): 1.2866
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1059.3871
Zero-point vibrational energy (Hartree): 0.158718
Internal energy at 0 K (Hartree): -381.988402
Internal energy at 298.15 K (Hartree): -381.979581
Enthalpy at 298.15 K (Hartree): -381.978637
Free energy at 298.15 K (Hartree): -382.021555
Heat capacity at 298.15 K (cal/mol K): 34.114
Atomization energy at 0 K (kcal/mol): -1813.843629914
Atomization energy at 298.15 K (kcal/mol): -1825.1952677241
Atomization enthalpy at 298.15 K (kcal/mol): -1835.864175742
Atomization free energy at 298.15 K (kcal/mol): -1685.032347448