Molecule SMILES: CC(=O)Oc1ncco1
Rotational constants A, B, C (GHz): 4.94693, 1.04816, 1.00365
Dipole moment mu (Debye): 1.7217
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1189.5866
Zero-point vibrational energy (Hartree): 0.100098
Internal energy at 0 K (Hartree): -473.881928
Internal energy at 298.15 K (Hartree): -473.87387
Enthalpy at 298.15 K (Hartree): -473.872926
Free energy at 298.15 K (Hartree): -473.9161
Heat capacity at 298.15 K (cal/mol K): 27.82
Atomization energy at 0 K (kcal/mol): -1486.6347094451
Atomization energy at 298.15 K (kcal/mol): -1494.021117884
Atomization enthalpy at 298.15 K (kcal/mol): -1501.725045877
Atomization free energy at 298.15 K (kcal/mol): -1391.430298983