Molecule SMILES: OC1C2C1C1C2OC1=N
Rotational constants A, B, C (GHz): 3.36661, 1.34986, 1.21966
Dipole moment mu (Debye): 2.9432
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1038.1448
Zero-point vibrational energy (Hartree): 0.124636
Internal energy at 0 K (Hartree): -437.825128
Internal energy at 298.15 K (Hartree): -437.817912
Enthalpy at 298.15 K (Hartree): -437.816968
Free energy at 298.15 K (Hartree): -437.856683
Heat capacity at 298.15 K (cal/mol K): 28.668
Atomization energy at 0 K (kcal/mol): -1587.3254310941
Atomization energy at 298.15 K (kcal/mol): -1597.017935108
Atomization enthalpy at 298.15 K (kcal/mol): -1605.907855111
Atomization free energy at 298.15 K (kcal/mol): -1477.3638914791