Molecule SMILES: COC1OC(C=C1)=NC
Rotational constants A, B, C (GHz): 2.94329, 1.19053, 0.8921
Dipole moment mu (Debye): 2.2523
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1315.9216
Zero-point vibrational energy (Hartree): 0.146558
Internal energy at 0 K (Hartree): -439.097065
Internal energy at 298.15 K (Hartree): -439.087894
Enthalpy at 298.15 K (Hartree): -439.08695
Free energy at 298.15 K (Hartree): -439.131985
Heat capacity at 298.15 K (cal/mol K): 32.252
Atomization energy at 0 K (kcal/mol): -1757.6257261131
Atomization energy at 298.15 K (kcal/mol): -1767.8685555201
Atomization enthalpy at 298.15 K (kcal/mol): -1777.944467533
Atomization free energy at 298.15 K (kcal/mol): -1636.404792511