Molecule SMILES: CC12C3C1C1(C#C)C2N31
Rotational constants A, B, C (GHz): 4.63436, 1.20489, 1.16073
Dipole moment mu (Debye): 2.2962
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1096.74
Zero-point vibrational energy (Hartree): 0.122351
Internal energy at 0 K (Hartree): -363.458563
Internal energy at 298.15 K (Hartree): -363.450892
Enthalpy at 298.15 K (Hartree): -363.449948
Free energy at 298.15 K (Hartree): -363.490381
Heat capacity at 298.15 K (cal/mol K): 30.189
Atomization energy at 0 K (kcal/mol): -1630.6543000351
Atomization energy at 298.15 K (kcal/mol): -1640.0625424721
Atomization enthalpy at 298.15 K (kcal/mol): -1648.952462475
Atomization free energy at 298.15 K (kcal/mol): -1521.3698426311