Molecule SMILES: CC12CC(=O)N1C1CC21
Rotational constants A, B, C (GHz): 2.46253, 1.93441, 1.3788
Dipole moment mu (Debye): 3.7678
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 978.1378
Zero-point vibrational energy (Hartree): 0.147538
Internal energy at 0 K (Hartree): -401.917355
Internal energy at 298.15 K (Hartree): -401.909786
Enthalpy at 298.15 K (Hartree): -401.908842
Free energy at 298.15 K (Hartree): -401.948995
Heat capacity at 298.15 K (cal/mol K): 30.367
Atomization energy at 0 K (kcal/mol): -1781.531936486
Atomization energy at 298.15 K (kcal/mol): -1792.78066282
Atomization enthalpy at 298.15 K (kcal/mol): -1802.856574833
Atomization free energy at 298.15 K (kcal/mol): -1658.5087970361