Molecule SMILES: CC(O)C1CCC2NC12
Rotational constants A, B, C (GHz): 3.00401, 1.21113, 0.97246
Dipole moment mu (Debye): 2.0141
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1282.9483
Zero-point vibrational energy (Hartree): 0.195474
Internal energy at 0 K (Hartree): -404.340012
Internal energy at 298.15 K (Hartree): -404.331078
Enthalpy at 298.15 K (Hartree): -404.330134
Free energy at 298.15 K (Hartree): -404.373472
Heat capacity at 298.15 K (cal/mol K): 34.933
Atomization energy at 0 K (kcal/mol): -2046.0677680711
Atomization energy at 298.15 K (kcal/mol): -2060.014155596
Atomization enthalpy at 298.15 K (kcal/mol): -2072.462051629
Atomization free energy at 298.15 K (kcal/mol): -1897.444771457