Molecule SMILES: C#Cc1c(=O)[nH]ccn1
Rotational constants A, B, C (GHz): 3.12362, 1.55031, 1.03608
Dipole moment mu (Debye): 3.6347
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.1511
Electronic spatial extent r2 (Bohr^2): 1056.0687
Zero-point vibrational energy (Hartree): 0.090316
Internal energy at 0 K (Hartree): -415.62972
Internal energy at 298.15 K (Hartree): -415.622445
Enthalpy at 298.15 K (Hartree): -415.621501
Free energy at 298.15 K (Hartree): -415.661562
Heat capacity at 298.15 K (cal/mol K): 27.582
Atomization energy at 0 K (kcal/mol): -1453.119453755
Atomization energy at 298.15 K (kcal/mol): -1460.1092765061
Atomization enthalpy at 298.15 K (kcal/mol): -1467.220208494
Atomization free energy at 298.15 K (kcal/mol): -1363.342368634