Molecule SMILES: OC(COC=N)CC=O
Rotational constants A, B, C (GHz): 6.57554, 0.56669, 0.54157
Dipole moment mu (Debye): 3.6564
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1949.4521
Zero-point vibrational energy (Hartree): 0.144328
Internal energy at 0 K (Hartree): -476.219485
Internal energy at 298.15 K (Hartree): -476.209082
Enthalpy at 298.15 K (Hartree): -476.208138
Free energy at 298.15 K (Hartree): -476.257202
Heat capacity at 298.15 K (cal/mol K): 34.746
Atomization energy at 0 K (kcal/mol): -1697.7695251301
Atomization energy at 298.15 K (kcal/mol): -1707.23863594
Atomization enthalpy at 298.15 K (kcal/mol): -1717.314547953
Atomization free energy at 298.15 K (kcal/mol): -1578.047710529