Molecule SMILES: CCCC#CCNC=O
Rotational constants A, B, C (GHz): 5.14402, 0.45444, 0.43989
Dipole moment mu (Debye): 3.9355
Isotropic polarizability alpha (Bohr^3): 87.65
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 2510.0403
Zero-point vibrational energy (Hartree): 0.169152
Internal energy at 0 K (Hartree): -403.154126
Internal energy at 298.15 K (Hartree): -403.143177
Enthalpy at 298.15 K (Hartree): -403.142233
Free energy at 298.15 K (Hartree): -403.193959
Heat capacity at 298.15 K (cal/mol K): 36.786
Atomization energy at 0 K (kcal/mol): -1929.7652500111
Atomization energy at 298.15 K (kcal/mol): -1940.6701014131
Atomization enthalpy at 298.15 K (kcal/mol): -1951.932005436
Atomization free energy at 298.15 K (kcal/mol): -1798.5123300261