Molecule SMILES: CC1=CCCNC(=O)N1
Rotational constants A, B, C (GHz): 2.14476, 1.66305, 0.97932
Dipole moment mu (Debye): 3.0654
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1209.2485
Zero-point vibrational energy (Hartree): 0.162107
Internal energy at 0 K (Hartree): -419.268729
Internal energy at 298.15 K (Hartree): -419.260185
Enthalpy at 298.15 K (Hartree): -419.25924
Free energy at 298.15 K (Hartree): -419.301941
Heat capacity at 298.15 K (cal/mol K): 32.569
Atomization energy at 0 K (kcal/mol): -1853.0754925941
Atomization energy at 298.15 K (kcal/mol): -1864.6003228881
Atomization enthalpy at 298.15 K (kcal/mol): -1875.268603397
Atomization free energy at 298.15 K (kcal/mol): -1724.045209487