Molecule SMILES: C#Cc1cnoc1N
Rotational constants A, B, C (GHz): 3.79983, 1.90141, 1.2683
Dipole moment mu (Debye): 3.3907
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 872.6626
Zero-point vibrational energy (Hartree): 0.083714
Internal energy at 0 K (Hartree): -377.489699
Internal energy at 298.15 K (Hartree): -377.48263
Enthalpy at 298.15 K (Hartree): -377.481686
Free energy at 298.15 K (Hartree): -377.520749
Heat capacity at 298.15 K (cal/mol K): 26.581
Atomization energy at 0 K (kcal/mol): -1269.103067014
Atomization energy at 298.15 K (kcal/mol): -1275.332976366
Atomization enthalpy at 298.15 K (kcal/mol): -1281.851539858
Atomization free energy at 298.15 K (kcal/mol): -1187.95611317