Molecule SMILES: C1C2OC3=NOC=C3C12
Rotational constants A, B, C (GHz): 4.20478, 1.61025, 1.26836
Dipole moment mu (Debye): 4.7106
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 926.3653
Zero-point vibrational energy (Hartree): 0.103503
Internal energy at 0 K (Hartree): -436.649648
Internal energy at 298.15 K (Hartree): -436.643715
Enthalpy at 298.15 K (Hartree): -436.642771
Free energy at 298.15 K (Hartree): -436.679866
Heat capacity at 298.15 K (cal/mol K): 24.204
Atomization energy at 0 K (kcal/mol): -1477.552771688
Atomization energy at 298.15 K (kcal/mol): -1486.273264261
Atomization enthalpy at 298.15 K (kcal/mol): -1493.977192254
Atomization free energy at 298.15 K (kcal/mol): -1380.123214312