Molecule SMILES: CC1N(CC11CN1)C=O
Rotational constants A, B, C (GHz): 3.10511, 1.1411, 0.92116
Dipole moment mu (Debye): 4.7673
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1284.3028
Zero-point vibrational energy (Hartree): 0.158973
Internal energy at 0 K (Hartree): -419.189441
Internal energy at 298.15 K (Hartree): -419.180494
Enthalpy at 298.15 K (Hartree): -419.17955
Free energy at 298.15 K (Hartree): -419.223666
Heat capacity at 298.15 K (cal/mol K): 32.718
Atomization energy at 0 K (kcal/mol): -1803.321559002
Atomization energy at 298.15 K (kcal/mol): -1814.5935031691
Atomization enthalpy at 298.15 K (kcal/mol): -1825.262411187
Atomization free energy at 298.15 K (kcal/mol): -1674.926942512