Molecule SMILES: CN(CC1CCO1)C=O
Rotational constants A, B, C (GHz): 4.36345, 0.81898, 0.73929
Dipole moment mu (Debye): 4.9102
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1543.9107
Zero-point vibrational energy (Hartree): 0.17038
Internal energy at 0 K (Hartree): -440.287496
Internal energy at 298.15 K (Hartree): -440.277828
Enthalpy at 298.15 K (Hartree): -440.276884
Free energy at 298.15 K (Hartree): -440.323568
Heat capacity at 298.15 K (cal/mol K): 33.546
Atomization energy at 0 K (kcal/mol): -1876.780272578
Atomization energy at 298.15 K (kcal/mol): -1888.4883355001
Atomization enthalpy at 298.15 K (kcal/mol): -1899.750239523
Atomization free energy at 298.15 K (kcal/mol): -1742.9112675721