Molecule SMILES: CCC1=CCNC1=O
Rotational constants A, B, C (GHz): 3.41438, 1.76732, 1.27292
Dipole moment mu (Debye): 3.7292
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 976.6147
Zero-point vibrational energy (Hartree): 0.143123
Internal energy at 0 K (Hartree): -363.923138
Internal energy at 298.15 K (Hartree): -363.915138
Enthalpy at 298.15 K (Hartree): -363.914194
Free energy at 298.15 K (Hartree): -363.955845
Heat capacity at 298.15 K (cal/mol K): 29.05
Atomization energy at 0 K (kcal/mol): -1689.008871981
Atomization energy at 298.15 K (kcal/mol): -1699.0979616831
Atomization enthalpy at 298.15 K (kcal/mol): -1708.5815052
Atomization free energy at 298.15 K (kcal/mol): -1575.7824030391