Molecule SMILES: CC1N(C)C11CNC1=O
Rotational constants A, B, C (GHz): 2.62285, 1.21363, 1.19707
Dipole moment mu (Debye): 4.716
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1180.8056
Zero-point vibrational energy (Hartree): 0.157904
Internal energy at 0 K (Hartree): -419.194061
Internal energy at 298.15 K (Hartree): -419.184579
Enthalpy at 298.15 K (Hartree): -419.183635
Free energy at 298.15 K (Hartree): -419.228312
Heat capacity at 298.15 K (cal/mol K): 34.259
Atomization energy at 0 K (kcal/mol): -1806.220650582
Atomization energy at 298.15 K (kcal/mol): -1817.156877434
Atomization enthalpy at 298.15 K (kcal/mol): -1827.825785452
Atomization free energy at 298.15 K (kcal/mol): -1677.8423493261