Molecule SMILES: CC#CCNC(=O)C#C
Rotational constants A, B, C (GHz): 3.85928, 0.64101, 0.57327
Dipole moment mu (Debye): 4.05
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1896.4594
Zero-point vibrational energy (Hartree): 0.120996
Internal energy at 0 K (Hartree): -400.714743
Internal energy at 298.15 K (Hartree): -400.704219
Enthalpy at 298.15 K (Hartree): -400.703274
Free energy at 298.15 K (Hartree): -400.753595
Heat capacity at 298.15 K (cal/mol K): 35.112
Atomization energy at 0 K (kcal/mol): -1654.733702892
Atomization energy at 298.15 K (kcal/mol): -1662.3510346431
Atomization enthalpy at 298.15 K (kcal/mol): -1671.240327137
Atomization free energy at 298.15 K (kcal/mol): -1549.6071201221