Molecule SMILES: CC1C=C(C=O)C2CN12
Rotational constants A, B, C (GHz): 3.63577, 1.18289, 0.98346
Dipole moment mu (Debye): 3.2939
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 1211.8522
Zero-point vibrational energy (Hartree): 0.147681
Internal energy at 0 K (Hartree): -401.943155
Internal energy at 298.15 K (Hartree): -401.935038
Enthalpy at 298.15 K (Hartree): -401.934094
Free energy at 298.15 K (Hartree): -401.975879
Heat capacity at 298.15 K (cal/mol K): 30.773
Atomization energy at 0 K (kcal/mol): -1797.7216686861
Atomization energy at 298.15 K (kcal/mol): -1808.6265200881
Atomization enthalpy at 298.15 K (kcal/mol): -1818.702432101
Atomization free energy at 298.15 K (kcal/mol): -1675.3787489921