Molecule SMILES: CCCC1=CCNC1=O
Rotational constants A, B, C (GHz): 3.32287, 0.99038, 0.81386
Dipole moment mu (Debye): 3.6817
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1461.5538
Zero-point vibrational energy (Hartree): 0.171407
Internal energy at 0 K (Hartree): -403.212034
Internal energy at 298.15 K (Hartree): -403.202638
Enthalpy at 298.15 K (Hartree): -403.201694
Free energy at 298.15 K (Hartree): -403.247033
Heat capacity at 298.15 K (cal/mol K): 33.977
Atomization energy at 0 K (kcal/mol): -1966.1030411831
Atomization energy at 298.15 K (kcal/mol): -1977.9824140621
Atomization enthalpy at 298.15 K (kcal/mol): -1989.244318085
Atomization free energy at 298.15 K (kcal/mol): -1831.8167426921