Molecule SMILES: C#CCC(=N)NC=O
Rotational constants A, B, C (GHz): 4.20262, 1.27985, 1.00857
Dipole moment mu (Debye): 4.3303
Isotropic polarizability alpha (Bohr^3): 65.78
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1089.9999
Zero-point vibrational energy (Hartree): 0.106156
Internal energy at 0 K (Hartree): -378.719458
Internal energy at 298.15 K (Hartree): -378.711246
Enthalpy at 298.15 K (Hartree): -378.710301
Free energy at 298.15 K (Hartree): -378.752772
Heat capacity at 298.15 K (cal/mol K): 28.938
Atomization energy at 0 K (kcal/mol): -1412.936287431
Atomization energy at 298.15 K (kcal/mol): -1420.2260594841
Atomization enthalpy at 298.15 K (kcal/mol): -1427.929987477
Atomization free energy at 298.15 K (kcal/mol): -1319.839052191