Molecule SMILES: C(CO)c1noc(=O)o1
Rotational constants A, B, C (GHz): 6.68224, 0.77577, 0.70111
Dipole moment mu (Debye): 4.3052
Isotropic polarizability alpha (Bohr^3): 59.89
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1488.8939
Zero-point vibrational energy (Hartree): 0.099691
Internal energy at 0 K (Hartree): -510.973226
Internal energy at 298.15 K (Hartree): -510.964909
Enthalpy at 298.15 K (Hartree): -510.963964
Free energy at 298.15 K (Hartree): -511.007517
Heat capacity at 298.15 K (cal/mol K): 28.652
Atomization energy at 0 K (kcal/mol): -1407.2491733641
Atomization energy at 298.15 K (kcal/mol): -1414.472429463
Atomization enthalpy at 298.15 K (kcal/mol): -1422.175729947
Atomization free energy at 298.15 K (kcal/mol): -1311.863412801