Molecule SMILES: CC1N2CC=CC2C1=O
Rotational constants A, B, C (GHz): 2.5647, 1.73911, 1.30121
Dipole moment mu (Debye): 2.4423
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1014.6818
Zero-point vibrational energy (Hartree): 0.148255
Internal energy at 0 K (Hartree): -401.948538
Internal energy at 298.15 K (Hartree): -401.940771
Enthalpy at 298.15 K (Hartree): -401.939827
Free energy at 298.15 K (Hartree): -401.98087
Heat capacity at 298.15 K (cal/mol K): 30.005
Atomization energy at 0 K (kcal/mol): -1801.099549633
Atomization energy at 298.15 K (kcal/mol): -1812.224029185
Atomization enthalpy at 298.15 K (kcal/mol): -1822.299941198
Atomization free energy at 298.15 K (kcal/mol): -1678.510646411