Molecule SMILES: CCN1C2CC(=O)C12
Rotational constants A, B, C (GHz): 3.37703, 1.71009, 1.4141
Dipole moment mu (Debye): 2.3445
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 937.9391
Zero-point vibrational energy (Hartree): 0.141395
Internal energy at 0 K (Hartree): -363.831545
Internal energy at 298.15 K (Hartree): -363.823894
Enthalpy at 298.15 K (Hartree): -363.822949
Free energy at 298.15 K (Hartree): -363.863962
Heat capacity at 298.15 K (cal/mol K): 28.512
Atomization energy at 0 K (kcal/mol): -1631.533440144
Atomization energy at 298.15 K (kcal/mol): -1641.841530487
Atomization enthalpy at 298.15 K (kcal/mol): -1651.324446495
Atomization free energy at 298.15 K (kcal/mol): -1518.124993592