Molecule SMILES: COC12CN(C1)CC2O
Rotational constants A, B, C (GHz): 2.51733, 1.6363, 1.21917
Dipole moment mu (Debye): 2.3314
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1082.3844
Zero-point vibrational energy (Hartree): 0.172002
Internal energy at 0 K (Hartree): -440.234234
Internal energy at 298.15 K (Hartree): -440.22591
Enthalpy at 298.15 K (Hartree): -440.224966
Free energy at 298.15 K (Hartree): -440.266981
Heat capacity at 298.15 K (cal/mol K): 32.491
Atomization energy at 0 K (kcal/mol): -1843.3578882201
Atomization energy at 298.15 K (kcal/mol): -1855.9093232381
Atomization enthalpy at 298.15 K (kcal/mol): -1867.171227261
Atomization free energy at 298.15 K (kcal/mol): -1707.402415789