Molecule SMILES: CN=COC(=O)C=O
Rotational constants A, B, C (GHz): 8.72377, 0.86366, 0.78969
Dipole moment mu (Debye): 2.7417
Isotropic polarizability alpha (Bohr^3): 62.34
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.1013
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1357.2316
Zero-point vibrational energy (Hartree): 0.092067
Internal energy at 0 K (Hartree): -435.756453
Internal energy at 298.15 K (Hartree): -435.747951
Enthalpy at 298.15 K (Hartree): -435.747006
Free energy at 298.15 K (Hartree): -435.790428
Heat capacity at 298.15 K (cal/mol K): 27.809
Atomization energy at 0 K (kcal/mol): -1311.7460686181
Atomization energy at 298.15 K (kcal/mol): -1317.964682808
Atomization enthalpy at 298.15 K (kcal/mol): -1325.075614796
Atomization free energy at 298.15 K (kcal/mol): -1225.545157288