Molecule SMILES: CC(C)(O)C1CN2CC12
Rotational constants A, B, C (GHz): 2.92622, 1.24556, 1.15364
Dipole moment mu (Debye): 1.8076
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1197.1494
Zero-point vibrational energy (Hartree): 0.193131
Internal energy at 0 K (Hartree): -404.303989
Internal energy at 298.15 K (Hartree): -404.294618
Enthalpy at 298.15 K (Hartree): -404.293674
Free energy at 298.15 K (Hartree): -404.337636
Heat capacity at 298.15 K (cal/mol K): 36.618
Atomization energy at 0 K (kcal/mol): -2023.4630113641
Atomization energy at 298.15 K (kcal/mol): -2037.135177456
Atomization enthalpy at 298.15 K (kcal/mol): -2049.583073489
Atomization free energy at 298.15 K (kcal/mol): -1874.957358933