Molecule SMILES: C(CO)c1[nH]nc(n1)O
Rotational constants A, B, C (GHz): 4.75721, 0.80222, 0.71872
Dipole moment mu (Debye): 2.7232
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1504.5699
Zero-point vibrational energy (Hartree): 0.125793
Internal energy at 0 K (Hartree): -471.230075
Internal energy at 298.15 K (Hartree): -471.221451
Enthalpy at 298.15 K (Hartree): -471.220507
Free energy at 298.15 K (Hartree): -471.264546
Heat capacity at 298.15 K (cal/mol K): 30.891
Atomization energy at 0 K (kcal/mol): -1543.882355515
Atomization energy at 298.15 K (kcal/mol): -1552.690071839
Atomization enthalpy at 298.15 K (kcal/mol): -1561.579991842
Atomization free energy at 298.15 K (kcal/mol): -1435.134418306