Molecule SMILES: C1C2NC2C2=C1OC=C2
Rotational constants A, B, C (GHz): 3.97844, 1.56624, 1.22304
Dipole moment mu (Debye): 1.8452
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 982.8222
Zero-point vibrational energy (Hartree): 0.128038
Internal energy at 0 K (Hartree): -400.746577
Internal energy at 298.15 K (Hartree): -400.740305
Enthalpy at 298.15 K (Hartree): -400.739361
Free energy at 298.15 K (Hartree): -400.777095
Heat capacity at 298.15 K (cal/mol K): 25.821
Atomization energy at 0 K (kcal/mol): -1674.709824398
Atomization energy at 298.15 K (kcal/mol): -1684.995324417
Atomization enthalpy at 298.15 K (kcal/mol): -1693.88524442
Atomization free energy at 298.15 K (kcal/mol): -1564.353581622