Molecule SMILES: CC1=CCN2CC(=O)C12
Rotational constants A, B, C (GHz): 2.27471, 1.89258, 1.15621
Dipole moment mu (Debye): 2.3037
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1069.9044
Zero-point vibrational energy (Hartree): 0.14774
Internal energy at 0 K (Hartree): -401.955557
Internal energy at 298.15 K (Hartree): -401.947598
Enthalpy at 298.15 K (Hartree): -401.946654
Free energy at 298.15 K (Hartree): -401.988197
Heat capacity at 298.15 K (cal/mol K): 30.292
Atomization energy at 0 K (kcal/mol): -1805.504035304
Atomization energy at 298.15 K (kcal/mol): -1816.5080331281
Atomization enthalpy at 298.15 K (kcal/mol): -1826.583945141
Atomization free energy at 298.15 K (kcal/mol): -1683.1084048541