Molecule SMILES: C#Cc1ccn[nH]c1=O
Rotational constants A, B, C (GHz): 3.18463, 1.49318, 1.01655
Dipole moment mu (Debye): 2.8453
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0819
HOMO-LUMO gap (Hartree): 0.1552
Electronic spatial extent r2 (Bohr^2): 1068.5914
Zero-point vibrational energy (Hartree): 0.090557
Internal energy at 0 K (Hartree): -415.6154
Internal energy at 298.15 K (Hartree): -415.608137
Enthalpy at 298.15 K (Hartree): -415.607193
Free energy at 298.15 K (Hartree): -415.647246
Heat capacity at 298.15 K (cal/mol K): 27.42
Atomization energy at 0 K (kcal/mol): -1444.133524875
Atomization energy at 298.15 K (kcal/mol): -1451.130877734
Atomization enthalpy at 298.15 K (kcal/mol): -1458.241809722
Atomization free energy at 298.15 K (kcal/mol): -1354.3589497901