Molecule SMILES: CCN1CC12CC(=O)C2
Rotational constants A, B, C (GHz): 4.59726, 0.85162, 0.8026
Dipole moment mu (Debye): 2.6873
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1482.0368
Zero-point vibrational energy (Hartree): 0.168554
Internal energy at 0 K (Hartree): -403.127621
Internal energy at 298.15 K (Hartree): -403.118462
Enthalpy at 298.15 K (Hartree): -403.117518
Free energy at 298.15 K (Hartree): -403.16208
Heat capacity at 298.15 K (cal/mol K): 34.342
Atomization energy at 0 K (kcal/mol): -1913.133123966
Atomization energy at 298.15 K (kcal/mol): -1925.1612164781
Atomization enthalpy at 298.15 K (kcal/mol): -1936.423120501
Atomization free energy at 298.15 K (kcal/mol): -1778.507970615