Molecule SMILES: CC1=CCC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.0599, 1.37328, 0.95889
Dipole moment mu (Debye): 1.68
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1191.7512
Zero-point vibrational energy (Hartree): 0.137294
Internal energy at 0 K (Hartree): -418.07939
Internal energy at 298.15 K (Hartree): -418.071012
Enthalpy at 298.15 K (Hartree): -418.070068
Free energy at 298.15 K (Hartree): -418.113347
Heat capacity at 298.15 K (cal/mol K): 31.019
Atomization energy at 0 K (kcal/mol): -1734.606185957
Atomization energy at 298.15 K (kcal/mol): -1744.458077257
Atomization enthalpy at 298.15 K (kcal/mol): -1753.940993265
Atomization free energy at 298.15 K (kcal/mol): -1619.414358827