Molecule SMILES: c1coc(n1)OC=O
Rotational constants A, B, C (GHz): 8.26878, 1.27461, 1.10841
Dipole moment mu (Debye): 3.5116
Isotropic polarizability alpha (Bohr^3): 54.18
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 961.9458
Zero-point vibrational energy (Hartree): 0.07244
Internal energy at 0 K (Hartree): -434.580143
Internal energy at 298.15 K (Hartree): -434.573624
Enthalpy at 298.15 K (Hartree): -434.57268
Free energy at 298.15 K (Hartree): -434.611947
Heat capacity at 298.15 K (cal/mol K): 22.209
Atomization energy at 0 K (kcal/mol): -1201.4525767421
Atomization energy at 298.15 K (kcal/mol): -1207.138435791
Atomization enthalpy at 298.15 K (kcal/mol): -1213.064003278
Atomization free energy at 298.15 K (kcal/mol): -1127.260305145