Molecule SMILES: CCC#CCNC=O
Rotational constants A, B, C (GHz): 6.1202, 0.67135, 0.64865
Dipole moment mu (Debye): 3.9436
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1738.207
Zero-point vibrational energy (Hartree): 0.140795
Internal energy at 0 K (Hartree): -363.865181
Internal energy at 298.15 K (Hartree): -363.855568
Enthalpy at 298.15 K (Hartree): -363.854624
Free energy at 298.15 K (Hartree): -363.902866
Heat capacity at 298.15 K (cal/mol K): 31.893
Atomization energy at 0 K (kcal/mol): -1652.6403328681
Atomization energy at 298.15 K (kcal/mol): -1661.7172505531
Atomization enthalpy at 298.15 K (kcal/mol): -1671.20079407
Atomization free energy at 298.15 K (kcal/mol): -1542.5376037281