Molecule SMILES: CN1CCOCC1C=O
Rotational constants A, B, C (GHz): 2.43774, 1.40329, 0.9492
Dipole moment mu (Debye): 2.8821
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1238.3356
Zero-point vibrational energy (Hartree): 0.171079
Internal energy at 0 K (Hartree): -440.280108
Internal energy at 298.15 K (Hartree): -440.271343
Enthalpy at 298.15 K (Hartree): -440.270399
Free energy at 298.15 K (Hartree): -440.313695
Heat capacity at 298.15 K (cal/mol K): 32.73
Atomization energy at 0 K (kcal/mol): -1872.144236086
Atomization energy at 298.15 K (kcal/mol): -1884.418939635
Atomization enthalpy at 298.15 K (kcal/mol): -1895.680843658
Atomization free energy at 298.15 K (kcal/mol): -1736.715871215