Molecule SMILES: C(CO)c1c(n[nH]n1)O
Rotational constants A, B, C (GHz): 3.30554, 1.01794, 0.82324
Dipole moment mu (Debye): 2.0316
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1338.6543
Zero-point vibrational energy (Hartree): 0.125264
Internal energy at 0 K (Hartree): -471.202647
Internal energy at 298.15 K (Hartree): -471.193842
Enthalpy at 298.15 K (Hartree): -471.192897
Free energy at 298.15 K (Hartree): -471.237086
Heat capacity at 298.15 K (cal/mol K): 31.305
Atomization energy at 0 K (kcal/mol): -1526.671038663
Atomization energy at 298.15 K (kcal/mol): -1535.365175858
Atomization enthalpy at 298.15 K (kcal/mol): -1544.254468352
Atomization free energy at 298.15 K (kcal/mol): -1417.9030211661