Molecule SMILES: CN1C(CO)C11CCC1
Rotational constants A, B, C (GHz): 2.89935, 1.08602, 0.97906
Dipole moment mu (Debye): 1.3564
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1332.5488
Zero-point vibrational energy (Hartree): 0.193021
Internal energy at 0 K (Hartree): -404.298097
Internal energy at 298.15 K (Hartree): -404.288226
Enthalpy at 298.15 K (Hartree): -404.287282
Free energy at 298.15 K (Hartree): -404.333035
Heat capacity at 298.15 K (cal/mol K): 36.423
Atomization energy at 0 K (kcal/mol): -2019.765728336
Atomization energy at 298.15 K (kcal/mol): -2033.124139928
Atomization enthalpy at 298.15 K (kcal/mol): -2045.572035961
Atomization free energy at 298.15 K (kcal/mol): -1872.070190024