Molecule SMILES: COC1CN(C1)CC=O
Rotational constants A, B, C (GHz): 5.77501, 0.67073, 0.6457
Dipole moment mu (Debye): 3.6216
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1744.5958
Zero-point vibrational energy (Hartree): 0.168208
Internal energy at 0 K (Hartree): -440.247162
Internal energy at 298.15 K (Hartree): -440.237352
Enthalpy at 298.15 K (Hartree): -440.236408
Free energy at 298.15 K (Hartree): -440.283112
Heat capacity at 298.15 K (cal/mol K): 34.183
Atomization energy at 0 K (kcal/mol): -1851.470324572
Atomization energy at 298.15 K (kcal/mol): -1863.0892812161
Atomization enthalpy at 298.15 K (kcal/mol): -1874.351185239
Atomization free energy at 298.15 K (kcal/mol): -1717.524763468