Molecule SMILES: CN1C=CC(=O)C12CC2
Rotational constants A, B, C (GHz): 2.41186, 1.89799, 1.17105
Dipole moment mu (Debye): 5.145
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1053.2788
Zero-point vibrational energy (Hartree): 0.148041
Internal energy at 0 K (Hartree): -401.969732
Internal energy at 298.15 K (Hartree): -401.961435
Enthalpy at 298.15 K (Hartree): -401.960491
Free energy at 298.15 K (Hartree): -402.00266
Heat capacity at 298.15 K (cal/mol K): 31.349
Atomization energy at 0 K (kcal/mol): -1814.398975379
Atomization energy at 298.15 K (kcal/mol): -1825.190875161
Atomization enthalpy at 298.15 K (kcal/mol): -1835.266787174
Atomization free energy at 298.15 K (kcal/mol): -1692.184067521