Molecule SMILES: CC1=CCC(=O)NC=C1
Rotational constants A, B, C (GHz): 3.12921, 1.2831, 1.00492
Dipole moment mu (Debye): 3.0971
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1198.4494
Zero-point vibrational energy (Hartree): 0.149256
Internal energy at 0 K (Hartree): -402.009785
Internal energy at 298.15 K (Hartree): -402.001587
Enthalpy at 298.15 K (Hartree): -402.000642
Free energy at 298.15 K (Hartree): -402.04242
Heat capacity at 298.15 K (cal/mol K): 31.551
Atomization energy at 0 K (kcal/mol): -1839.5325933561
Atomization energy at 298.15 K (kcal/mol): -1850.386616529
Atomization enthalpy at 298.15 K (kcal/mol): -1860.4619010331
Atomization free energy at 298.15 K (kcal/mol): -1717.1338253611