Molecule SMILES: OC1C=CC2C1OC2=N
Rotational constants A, B, C (GHz): 3.80574, 1.32498, 1.11553
Dipole moment mu (Debye): 2.1115
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1067.7504
Zero-point vibrational energy (Hartree): 0.12578
Internal energy at 0 K (Hartree): -437.888172
Internal energy at 298.15 K (Hartree): -437.880846
Enthalpy at 298.15 K (Hartree): -437.879902
Free energy at 298.15 K (Hartree): -437.920025
Heat capacity at 298.15 K (cal/mol K): 28.477
Atomization energy at 0 K (kcal/mol): -1626.8861084901
Atomization energy at 298.15 K (kcal/mol): -1636.5095865141
Atomization enthalpy at 298.15 K (kcal/mol): -1645.399506517
Atomization free energy at 298.15 K (kcal/mol): -1517.1115665571