Molecule SMILES: CC(O)C1(CC1)N1CC1
Rotational constants A, B, C (GHz): 2.5554, 1.30809, 1.08181
Dipole moment mu (Debye): 0.9947
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1231.9299
Zero-point vibrational energy (Hartree): 0.192563
Internal energy at 0 K (Hartree): -404.297205
Internal energy at 298.15 K (Hartree): -404.287539
Enthalpy at 298.15 K (Hartree): -404.286595
Free energy at 298.15 K (Hartree): -404.331423
Heat capacity at 298.15 K (cal/mol K): 37.201
Atomization energy at 0 K (kcal/mol): -2019.2059903081
Atomization energy at 298.15 K (kcal/mol): -2032.693041245
Atomization enthalpy at 298.15 K (kcal/mol): -2045.140937278
Atomization free energy at 298.15 K (kcal/mol): -1871.058645516