Molecule SMILES: C#Cc1c(=O)[nH]ncn1
Rotational constants A, B, C (GHz): 3.21678, 1.54606, 1.0442
Dipole moment mu (Debye): 0.9141
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.1006
HOMO-LUMO gap (Hartree): 0.1519
Electronic spatial extent r2 (Bohr^2): 1031.6664
Zero-point vibrational energy (Hartree): 0.078533
Internal energy at 0 K (Hartree): -431.657842
Internal energy at 298.15 K (Hartree): -431.650679
Enthalpy at 298.15 K (Hartree): -431.649734
Free energy at 298.15 K (Hartree): -431.689704
Heat capacity at 298.15 K (cal/mol K): 26.522
Atomization energy at 0 K (kcal/mol): -1322.162090509
Atomization energy at 298.15 K (kcal/mol): -1328.3330140151
Atomization enthalpy at 298.15 K (kcal/mol): -1334.850322489
Atomization free energy at 298.15 K (kcal/mol): -1238.774929535