Molecule SMILES: CC1OC(=O)NCC1O
Rotational constants A, B, C (GHz): 2.41056, 1.55855, 1.16101
Dipole moment mu (Debye): 6.0678
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1098.8736
Zero-point vibrational energy (Hartree): 0.148087
Internal energy at 0 K (Hartree): -476.27151
Internal energy at 298.15 K (Hartree): -476.26267
Enthalpy at 298.15 K (Hartree): -476.261726
Free energy at 298.15 K (Hartree): -476.305113
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1730.415680855
Atomization energy at 298.15 K (kcal/mol): -1740.8655882321
Atomization enthalpy at 298.15 K (kcal/mol): -1750.9415002451
Atomization free energy at 298.15 K (kcal/mol): -1608.1122942281