Molecule SMILES: CN1C2CC(=O)C=CC12
Rotational constants A, B, C (GHz): 2.6999, 1.51691, 1.36555
Dipole moment mu (Debye): 2.4842
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1020.9279
Zero-point vibrational energy (Hartree): 0.148463
Internal energy at 0 K (Hartree): -401.950168
Internal energy at 298.15 K (Hartree): -401.942264
Enthalpy at 298.15 K (Hartree): -401.94132
Free energy at 298.15 K (Hartree): -401.982535
Heat capacity at 298.15 K (cal/mol K): 30.493
Atomization energy at 0 K (kcal/mol): -1802.122389303
Atomization energy at 298.15 K (kcal/mol): -1813.1609001221
Atomization enthalpy at 298.15 K (kcal/mol): -1823.236812135
Atomization free energy at 298.15 K (kcal/mol): -1679.555448896