Molecule SMILES: ON=C1C=CCOC1=N
Rotational constants A, B, C (GHz): 3.0487, 1.47187, 1.00134
Dipole moment mu (Debye): 2.7162
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1111.9667
Zero-point vibrational energy (Hartree): 0.113205
Internal energy at 0 K (Hartree): -453.910064
Internal energy at 298.15 K (Hartree): -453.902209
Enthalpy at 298.15 K (Hartree): -453.901265
Free energy at 298.15 K (Hartree): -453.943325
Heat capacity at 298.15 K (cal/mol K): 29.063
Atomization energy at 0 K (kcal/mol): -1492.019364174
Atomization energy at 298.15 K (kcal/mol): -1500.4217096841
Atomization enthalpy at 298.15 K (kcal/mol): -1508.718633682
Atomization free energy at 298.15 K (kcal/mol): -1389.50572888