Molecule SMILES: CCC1C(O)C1N1CC1
Rotational constants A, B, C (GHz): 2.758, 1.08872, 0.92708
Dipole moment mu (Debye): 2.7053
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1383.4074
Zero-point vibrational energy (Hartree): 0.193362
Internal energy at 0 K (Hartree): -404.296896
Internal energy at 298.15 K (Hartree): -404.287216
Enthalpy at 298.15 K (Hartree): -404.286272
Free energy at 298.15 K (Hartree): -404.331954
Heat capacity at 298.15 K (cal/mol K): 36.153
Atomization energy at 0 K (kcal/mol): -2019.0120900271
Atomization energy at 298.15 K (kcal/mol): -2032.490355838
Atomization enthalpy at 298.15 K (kcal/mol): -2044.938251871
Atomization free energy at 298.15 K (kcal/mol): -1871.391852795