Molecule SMILES: CC1N(C=O)C11COC1
Rotational constants A, B, C (GHz): 2.9994, 1.16433, 1.02948
Dipole moment mu (Debye): 2.0715
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1208.204
Zero-point vibrational energy (Hartree): 0.146021
Internal energy at 0 K (Hartree): -439.05338
Internal energy at 298.15 K (Hartree): -439.044456
Enthalpy at 298.15 K (Hartree): -439.043512
Free energy at 298.15 K (Hartree): -439.087388
Heat capacity at 298.15 K (cal/mol K): 31.874
Atomization energy at 0 K (kcal/mol): -1730.212995448
Atomization energy at 298.15 K (kcal/mol): -1740.610819578
Atomization enthalpy at 298.15 K (kcal/mol): -1750.686731591
Atomization free energy at 298.15 K (kcal/mol): -1608.419773638