Molecule SMILES: CC(O)C1NC2COC12
Rotational constants A, B, C (GHz): 3.0779, 1.22633, 1.05176
Dipole moment mu (Debye): 3.5497
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1211.2768
Zero-point vibrational energy (Hartree): 0.170712
Internal energy at 0 K (Hartree): -440.228852
Internal energy at 298.15 K (Hartree): -440.220056
Enthalpy at 298.15 K (Hartree): -440.219112
Free energy at 298.15 K (Hartree): -440.262448
Heat capacity at 298.15 K (cal/mol K): 33.443
Atomization energy at 0 K (kcal/mol): -1839.9806347821
Atomization energy at 298.15 K (kcal/mol): -1852.235885552
Atomization enthalpy at 298.15 K (kcal/mol): -1863.497789575
Atomization free energy at 298.15 K (kcal/mol): -1704.557917492