Molecule SMILES: CCC1=CCCNC1=O
Rotational constants A, B, C (GHz): 2.7429, 1.34273, 0.97547
Dipole moment mu (Debye): 3.7133
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1257.1261
Zero-point vibrational energy (Hartree): 0.172886
Internal energy at 0 K (Hartree): -403.209361
Internal energy at 298.15 K (Hartree): -403.200569
Enthalpy at 298.15 K (Hartree): -403.199625
Free energy at 298.15 K (Hartree): -403.24289
Heat capacity at 298.15 K (cal/mol K): 33.208
Atomization energy at 0 K (kcal/mol): -1964.4257096261
Atomization energy at 298.15 K (kcal/mol): -1976.684097941
Atomization enthalpy at 298.15 K (kcal/mol): -1987.946001964
Atomization free energy at 298.15 K (kcal/mol): -1829.2169729051