Molecule SMILES: CC#CC1NC(=O)C=C1
Rotational constants A, B, C (GHz): 4.05956, 0.84252, 0.77153
Dipole moment mu (Debye): 4.489
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1492.8706
Zero-point vibrational energy (Hartree): 0.123985
Internal energy at 0 K (Hartree): -400.768393
Internal energy at 298.15 K (Hartree): -400.759451
Enthalpy at 298.15 K (Hartree): -400.758507
Free energy at 298.15 K (Hartree): -400.804255
Heat capacity at 298.15 K (cal/mol K): 31.352
Atomization energy at 0 K (kcal/mol): -1688.399560742
Atomization energy at 298.15 K (kcal/mol): -1697.0096117311
Atomization enthalpy at 298.15 K (kcal/mol): -1705.899531734
Atomization free energy at 298.15 K (kcal/mol): -1581.396726062