Molecule SMILES: CC1=C(O)OC=CC1=N
Rotational constants A, B, C (GHz): 2.33152, 1.86121, 1.04157
Dipole moment mu (Debye): 4.1289
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1089.6838
Zero-point vibrational energy (Hartree): 0.124868
Internal energy at 0 K (Hartree): -437.923157
Internal energy at 298.15 K (Hartree): -437.914921
Enthalpy at 298.15 K (Hartree): -437.913977
Free energy at 298.15 K (Hartree): -437.955862
Heat capacity at 298.15 K (cal/mol K): 30.96
Atomization energy at 0 K (kcal/mol): -1648.8395108551
Atomization energy at 298.15 K (kcal/mol): -1657.891955689
Atomization enthalpy at 298.15 K (kcal/mol): -1666.781875692
Atomization free energy at 298.15 K (kcal/mol): -1539.5996065901