Molecule SMILES: O=CC1C=CCNC1=O
Rotational constants A, B, C (GHz): 2.40514, 1.57913, 1.02377
Dipole moment mu (Debye): 4.0891
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1122.3083
Zero-point vibrational energy (Hartree): 0.124932
Internal energy at 0 K (Hartree): -437.937211
Internal energy at 298.15 K (Hartree): -437.929095
Enthalpy at 298.15 K (Hartree): -437.928151
Free energy at 298.15 K (Hartree): -437.970819
Heat capacity at 298.15 K (cal/mol K): 29.434
Atomization energy at 0 K (kcal/mol): -1657.6585223411
Atomization energy at 298.15 K (kcal/mol): -1666.7862682551
Atomization enthalpy at 298.15 K (kcal/mol): -1675.676188258
Atomization free energy at 298.15 K (kcal/mol): -1548.9852587031