Molecule SMILES: CC#CCNC(=O)NC
Rotational constants A, B, C (GHz): 3.827, 0.62565, 0.59376
Dipole moment mu (Debye): 3.646
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1957.2065
Zero-point vibrational energy (Hartree): 0.157381
Internal energy at 0 K (Hartree): -419.220229
Internal energy at 298.15 K (Hartree): -419.208919
Enthalpy at 298.15 K (Hartree): -419.207975
Free energy at 298.15 K (Hartree): -419.260013
Heat capacity at 298.15 K (cal/mol K): 37.353
Atomization energy at 0 K (kcal/mol): -1822.641306094
Atomization energy at 298.15 K (kcal/mol): -1832.430446494
Atomization enthalpy at 298.15 K (kcal/mol): -1843.099354512
Atomization free energy at 298.15 K (kcal/mol): -1697.735012135