Molecule SMILES: C(CO)c1[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 6.57956, 0.75547, 0.68339
Dipole moment mu (Debye): 3.1138
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1548.3097
Zero-point vibrational energy (Hartree): 0.12516
Internal energy at 0 K (Hartree): -471.244991
Internal energy at 298.15 K (Hartree): -471.236072
Enthalpy at 298.15 K (Hartree): -471.235128
Free energy at 298.15 K (Hartree): -471.280087
Heat capacity at 298.15 K (cal/mol K): 31.326
Atomization energy at 0 K (kcal/mol): -1553.2422797591
Atomization energy at 298.15 K (kcal/mol): -1561.864880928
Atomization enthalpy at 298.15 K (kcal/mol): -1570.754800931
Atomization free energy at 298.15 K (kcal/mol): -1444.8865356751