Molecule SMILES: ON=C1COCC11CN1
Rotational constants A, B, C (GHz): 2.31079, 1.61645, 1.04458
Dipole moment mu (Debye): 1.5585
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1125.0687
Zero-point vibrational energy (Hartree): 0.136418
Internal energy at 0 K (Hartree): -455.073267
Internal energy at 298.15 K (Hartree): -455.065087
Enthalpy at 298.15 K (Hartree): -455.064143
Free energy at 298.15 K (Hartree): -455.106197
Heat capacity at 298.15 K (cal/mol K): 30.686
Atomization energy at 0 K (kcal/mol): -1594.088095587
Atomization energy at 298.15 K (kcal/mol): -1604.06360616
Atomization enthalpy at 298.15 K (kcal/mol): -1613.546522168
Atomization free energy at 298.15 K (kcal/mol): -1477.995793042