Molecule SMILES: CC12CN1CC(C=O)=C2
Rotational constants A, B, C (GHz): 4.09148, 1.08121, 0.95511
Dipole moment mu (Debye): 3.4719
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 1249.7309
Zero-point vibrational energy (Hartree): 0.147293
Internal energy at 0 K (Hartree): -401.948966
Internal energy at 298.15 K (Hartree): -401.940726
Enthalpy at 298.15 K (Hartree): -401.939782
Free energy at 298.15 K (Hartree): -401.981744
Heat capacity at 298.15 K (cal/mol K): 31.225
Atomization energy at 0 K (kcal/mol): -1801.368123485
Atomization energy at 298.15 K (kcal/mol): -1812.19579128
Atomization enthalpy at 298.15 K (kcal/mol): -1822.271703293
Atomization free energy at 298.15 K (kcal/mol): -1679.059089277