Molecule SMILES: C1C2OC1C1=NOC=C21
Rotational constants A, B, C (GHz): 4.28555, 1.59024, 1.38976
Dipole moment mu (Debye): 3.4227
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 890.9846
Zero-point vibrational energy (Hartree): 0.10378
Internal energy at 0 K (Hartree): -436.614006
Internal energy at 298.15 K (Hartree): -436.60829
Enthalpy at 298.15 K (Hartree): -436.607346
Free energy at 298.15 K (Hartree): -436.644032
Heat capacity at 298.15 K (cal/mol K): 23.486
Atomization energy at 0 K (kcal/mol): -1455.1870959101
Atomization energy at 298.15 K (kcal/mol): -1464.043757936
Atomization enthalpy at 298.15 K (kcal/mol): -1471.747685929
Atomization free energy at 298.15 K (kcal/mol): -1357.637056806