Molecule SMILES: c1c(nco1)COC=O
Rotational constants A, B, C (GHz): 4.9469, 0.86214, 0.77063
Dipole moment mu (Debye): 2.7046
Isotropic polarizability alpha (Bohr^3): 63.74
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1378.7779
Zero-point vibrational energy (Hartree): 0.101243
Internal energy at 0 K (Hartree): -473.866499
Internal energy at 298.15 K (Hartree): -473.858678
Enthalpy at 298.15 K (Hartree): -473.857733
Free energy at 298.15 K (Hartree): -473.900823
Heat capacity at 298.15 K (cal/mol K): 26.791
Atomization energy at 0 K (kcal/mol): -1476.9528730841
Atomization energy at 298.15 K (kcal/mol): -1484.4880011561
Atomization enthalpy at 298.15 K (kcal/mol): -1492.19130164
Atomization free energy at 298.15 K (kcal/mol): -1381.84384399