Molecule SMILES: C1C2OC3=NC1C1C2C31
Rotational constants A, B, C (GHz): 2.66827, 2.58807, 2.3845
Dipole moment mu (Debye): 3.4988
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.147
Electronic spatial extent r2 (Bohr^2): 723.7023
Zero-point vibrational energy (Hartree): 0.126845
Internal energy at 0 K (Hartree): -400.653491
Internal energy at 298.15 K (Hartree): -400.648193
Enthalpy at 298.15 K (Hartree): -400.647249
Free energy at 298.15 K (Hartree): -400.682655
Heat capacity at 298.15 K (cal/mol K): 24.148
Atomization energy at 0 K (kcal/mol): -1616.297521624
Atomization energy at 298.15 K (kcal/mol): -1627.194215409
Atomization enthalpy at 298.15 K (kcal/mol): -1636.084135412
Atomization free energy at 298.15 K (kcal/mol): -1505.091631662