Molecule SMILES: c1coc(=O)[nH]c1=O
Rotational constants A, B, C (GHz): 3.99676, 2.03341, 1.34773
Dipole moment mu (Debye): 2.5168
Isotropic polarizability alpha (Bohr^3): 54.38
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 805.6819
Zero-point vibrational energy (Hartree): 0.07417
Internal energy at 0 K (Hartree): -434.626169
Internal energy at 298.15 K (Hartree): -434.620149
Enthalpy at 298.15 K (Hartree): -434.619205
Free energy at 298.15 K (Hartree): -434.656582
Heat capacity at 298.15 K (cal/mol K): 22.212
Atomization energy at 0 K (kcal/mol): -1230.334305976
Atomization energy at 298.15 K (kcal/mol): -1236.3332920161
Atomization enthalpy at 298.15 K (kcal/mol): -1242.258859503
Atomization free energy at 298.15 K (kcal/mol): -1155.26916936