Molecule SMILES: ON=C1C2OC2C11CN1
Rotational constants A, B, C (GHz): 2.457, 1.59011, 1.08958
Dipole moment mu (Debye): 1.3129
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1077.2836
Zero-point vibrational energy (Hartree): 0.111664
Internal energy at 0 K (Hartree): -453.813824
Internal energy at 298.15 K (Hartree): -453.806067
Enthalpy at 298.15 K (Hartree): -453.805123
Free energy at 298.15 K (Hartree): -453.846177
Heat capacity at 298.15 K (cal/mol K): 29.328
Atomization energy at 0 K (kcal/mol): -1431.6278980141
Atomization energy at 298.15 K (kcal/mol): -1440.091739406
Atomization enthalpy at 298.15 K (kcal/mol): -1448.388663404
Atomization free energy at 298.15 K (kcal/mol): -1328.544484548