Molecule SMILES: CC(COC=O)OC=N
Rotational constants A, B, C (GHz): 2.26734, 1.00196, 0.79211
Dipole moment mu (Debye): 6.2256
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1462.3123
Zero-point vibrational energy (Hartree): 0.144851
Internal energy at 0 K (Hartree): -476.239704
Internal energy at 298.15 K (Hartree): -476.229656
Enthalpy at 298.15 K (Hartree): -476.228712
Free energy at 298.15 K (Hartree): -476.276177
Heat capacity at 298.15 K (cal/mol K): 34.137
Atomization energy at 0 K (kcal/mol): -1710.4571296011
Atomization energy at 298.15 K (kcal/mol): -1720.149006106
Atomization enthalpy at 298.15 K (kcal/mol): -1730.224918119
Atomization free energy at 298.15 K (kcal/mol): -1589.954693804