Molecule SMILES: CC1=CCCNC1=O
Rotational constants A, B, C (GHz): 3.11772, 2.11952, 1.31913
Dipole moment mu (Debye): 3.7195
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 927.6248
Zero-point vibrational energy (Hartree): 0.144123
Internal energy at 0 K (Hartree): -363.921701
Internal energy at 298.15 K (Hartree): -363.914137
Enthalpy at 298.15 K (Hartree): -363.913193
Free energy at 298.15 K (Hartree): -363.953407
Heat capacity at 298.15 K (cal/mol K): 28.466
Atomization energy at 0 K (kcal/mol): -1688.107141548
Atomization energy at 298.15 K (kcal/mol): -1698.469825174
Atomization enthalpy at 298.15 K (kcal/mol): -1707.953368691
Atomization free energy at 298.15 K (kcal/mol): -1574.2525360971