Molecule SMILES: COC(=O)COC=N
Rotational constants A, B, C (GHz): 6.63533, 0.99759, 0.89816
Dipole moment mu (Debye): 4.5739
Isotropic polarizability alpha (Bohr^3): 60.82
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1243.8385
Zero-point vibrational energy (Hartree): 0.116869
Internal energy at 0 K (Hartree): -436.955535
Internal energy at 298.15 K (Hartree): -436.946649
Enthalpy at 298.15 K (Hartree): -436.945705
Free energy at 298.15 K (Hartree): -436.990317
Heat capacity at 298.15 K (cal/mol K): 29.259
Atomization energy at 0 K (kcal/mol): -1436.3291954421
Atomization energy at 298.15 K (kcal/mol): -1444.083951664
Atomization enthalpy at 298.15 K (kcal/mol): -1452.381503171
Atomization free energy at 298.15 K (kcal/mol): -1337.263722103