Molecule SMILES: C(CO)c1[nH]c(=O)on1
Rotational constants A, B, C (GHz): 6.72075, 0.75875, 0.68759
Dipole moment mu (Debye): 4.8373
Isotropic polarizability alpha (Bohr^3): 63.41
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1525.9814
Zero-point vibrational energy (Hartree): 0.112314
Internal energy at 0 K (Hartree): -491.101249
Internal energy at 298.15 K (Hartree): -491.09266
Enthalpy at 298.15 K (Hartree): -491.091715
Free energy at 298.15 K (Hartree): -491.135834
Heat capacity at 298.15 K (cal/mol K): 30.031
Atomization energy at 0 K (kcal/mol): -1475.3138195761
Atomization energy at 298.15 K (kcal/mol): -1483.254945971
Atomization enthalpy at 298.15 K (kcal/mol): -1491.55124246
Atomization free energy at 298.15 K (kcal/mol): -1373.374982526