Molecule SMILES: CC#CCNC=O
Rotational constants A, B, C (GHz): 10.51744, 0.95471, 0.94442
Dipole moment mu (Debye): 4.0123
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1211.6283
Zero-point vibrational energy (Hartree): 0.111948
Internal energy at 0 K (Hartree): -324.577279
Internal energy at 298.15 K (Hartree): -324.568791
Enthalpy at 298.15 K (Hartree): -324.567847
Free energy at 298.15 K (Hartree): -324.612808
Heat capacity at 298.15 K (cal/mol K): 27.213
Atomization energy at 0 K (kcal/mol): -1376.169907612
Atomization energy at 298.15 K (kcal/mol): -1383.286487181
Atomization enthalpy at 298.15 K (kcal/mol): -1390.991670192
Atomization free energy at 298.15 K (kcal/mol): -1287.212349245