Molecule SMILES: CC1C2C(N=CN12)C#C
Rotational constants A, B, C (GHz): 3.65489, 1.23046, 1.1494
Dipole moment mu (Debye): 2.2759
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1118.4584
Zero-point vibrational energy (Hartree): 0.135873
Internal energy at 0 K (Hartree): -380.813725
Internal energy at 298.15 K (Hartree): -380.80566
Enthalpy at 298.15 K (Hartree): -380.804715
Free energy at 298.15 K (Hartree): -380.846225
Heat capacity at 298.15 K (cal/mol K): 30.891
Atomization energy at 0 K (kcal/mol): -1704.574860235
Atomization energy at 298.15 K (kcal/mol): -1714.623789361
Atomization enthalpy at 298.15 K (kcal/mol): -1724.10607786
Atomization free energy at 298.15 K (kcal/mol): -1588.724776164