Molecule SMILES: CC(=O)C1NC2COC12
Rotational constants A, B, C (GHz): 2.95241, 1.3925, 1.19714
Dipole moment mu (Debye): 3.9274
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1090.4692
Zero-point vibrational energy (Hartree): 0.146669
Internal energy at 0 K (Hartree): -439.045766
Internal energy at 298.15 K (Hartree): -439.037314
Enthalpy at 298.15 K (Hartree): -439.03637
Free energy at 298.15 K (Hartree): -439.079628
Heat capacity at 298.15 K (cal/mol K): 31.129
Atomization energy at 0 K (kcal/mol): -1725.4351419221
Atomization energy at 298.15 K (kcal/mol): -1736.1291503
Atomization enthalpy at 298.15 K (kcal/mol): -1746.205062313
Atomization free energy at 298.15 K (kcal/mol): -1603.550303798