Molecule SMILES: C#Cc1c(=O)ncon1
Rotational constants A, B, C (GHz): 3.19208, 1.57155, 1.05309
Dipole moment mu (Debye): 2.0662
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0948
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1011.8563
Zero-point vibrational energy (Hartree): 0.064742
Internal energy at 0 K (Hartree): -451.496093
Internal energy at 298.15 K (Hartree): -451.488869
Enthalpy at 298.15 K (Hartree): -451.487925
Free energy at 298.15 K (Hartree): -451.528365
Heat capacity at 298.15 K (cal/mol K): 26.104
Atomization energy at 0 K (kcal/mol): -1232.934075763
Atomization energy at 298.15 K (kcal/mol): -1238.178168476
Atomization enthalpy at 298.15 K (kcal/mol): -1244.103108454
Atomization free energy at 298.15 K (kcal/mol): -1156.541757612