Molecule SMILES: C#CC1=CC(=O)C(=O)N1
Rotational constants A, B, C (GHz): 3.89108, 1.15773, 0.89226
Dipole moment mu (Debye): 6.3287
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.1094
HOMO-LUMO gap (Hartree): 0.1363
Electronic spatial extent r2 (Bohr^2): 1176.4135
Zero-point vibrational energy (Hartree): 0.076561
Internal energy at 0 K (Hartree): -435.505144
Internal energy at 298.15 K (Hartree): -435.497397
Enthalpy at 298.15 K (Hartree): -435.496452
Free energy at 298.15 K (Hartree): -435.537649
Heat capacity at 298.15 K (cal/mol K): 28.4
Atomization energy at 0 K (kcal/mol): -1387.217831066
Atomization energy at 298.15 K (kcal/mol): -1393.022916825
Atomization enthalpy at 298.15 K (kcal/mol): -1399.540225299
Atomization free energy at 298.15 K (kcal/mol): -1304.594348545