Molecule SMILES: CC(COC=N)OC=N
Rotational constants A, B, C (GHz): 2.27076, 1.00705, 0.80185
Dipole moment mu (Debye): 4.8024
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1475.0234
Zero-point vibrational energy (Hartree): 0.157098
Internal energy at 0 K (Hartree): -456.336737
Internal energy at 298.15 K (Hartree): -456.326488
Enthalpy at 298.15 K (Hartree): -456.325544
Free energy at 298.15 K (Hartree): -456.373459
Heat capacity at 298.15 K (cal/mol K): 35.136
Atomization energy at 0 K (kcal/mol): -1759.0752719031
Atomization energy at 298.15 K (kcal/mol): -1769.529571843
Atomization enthalpy at 298.15 K (kcal/mol): -1780.198479861
Atomization free energy at 298.15 K (kcal/mol): -1631.9915217141