Molecule SMILES: COC1CN(C)C1C=O
Rotational constants A, B, C (GHz): 1.89276, 1.44922, 0.88904
Dipole moment mu (Debye): 3.6888
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1346.6194
Zero-point vibrational energy (Hartree): 0.167985
Internal energy at 0 K (Hartree): -440.250247
Internal energy at 298.15 K (Hartree): -440.240247
Enthalpy at 298.15 K (Hartree): -440.239303
Free energy at 298.15 K (Hartree): -440.285868
Heat capacity at 298.15 K (cal/mol K): 34.946
Atomization energy at 0 K (kcal/mol): -1853.406189837
Atomization energy at 298.15 K (kcal/mol): -1864.905919771
Atomization enthalpy at 298.15 K (kcal/mol): -1876.167823794
Atomization free energy at 298.15 K (kcal/mol): -1719.254178272