Molecule SMILES: CC#CCNC(=O)N
Rotational constants A, B, C (GHz): 4.91483, 0.82496, 0.79342
Dipole moment mu (Debye): 3.57
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1469.5169
Zero-point vibrational energy (Hartree): 0.129597
Internal energy at 0 K (Hartree): -379.937339
Internal energy at 298.15 K (Hartree): -379.927778
Enthalpy at 298.15 K (Hartree): -379.926834
Free energy at 298.15 K (Hartree): -379.974298
Heat capacity at 298.15 K (cal/mol K): 32.344
Atomization energy at 0 K (kcal/mol): -1549.3159559461
Atomization energy at 298.15 K (kcal/mol): -1557.536323846
Atomization enthalpy at 298.15 K (kcal/mol): -1566.426871358
Atomization free energy at 298.15 K (kcal/mol): -1445.135029239