Molecule SMILES: CC1(C=CNC(=O)N1)C
Rotational constants A, B, C (GHz): 2.64067, 1.4118, 1.14711
Dipole moment mu (Debye): 3.3472
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1140.7886
Zero-point vibrational energy (Hartree): 0.159852
Internal energy at 0 K (Hartree): -419.274646
Internal energy at 298.15 K (Hartree): -419.265634
Enthalpy at 298.15 K (Hartree): -419.26469
Free energy at 298.15 K (Hartree): -419.308744
Heat capacity at 298.15 K (cal/mol K): 34.451
Atomization energy at 0 K (kcal/mol): -1856.7884633471
Atomization energy at 298.15 K (kcal/mol): -1868.019619429
Atomization enthalpy at 298.15 K (kcal/mol): -1878.688527447
Atomization free energy at 298.15 K (kcal/mol): -1728.314153214