Molecule SMILES: CC1C2C3CC(N23)C1=O
Rotational constants A, B, C (GHz): 2.59574, 1.86307, 1.43299
Dipole moment mu (Debye): 2.6143
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 960.6765
Zero-point vibrational energy (Hartree): 0.149331
Internal energy at 0 K (Hartree): -401.93511
Internal energy at 298.15 K (Hartree): -401.927778
Enthalpy at 298.15 K (Hartree): -401.926834
Free energy at 298.15 K (Hartree): -401.966777
Heat capacity at 298.15 K (cal/mol K): 28.941
Atomization energy at 0 K (kcal/mol): -1792.6733587811
Atomization energy at 298.15 K (kcal/mol): -1804.0708047481
Atomization enthalpy at 298.15 K (kcal/mol): -1814.146716761
Atomization free energy at 298.15 K (kcal/mol): -1669.6671620741