Molecule SMILES: C1C2OC3C2OC=NC13
Rotational constants A, B, C (GHz): 3.28106, 1.96984, 1.6823
Dipole moment mu (Debye): 1.1605
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 824.3876
Zero-point vibrational energy (Hartree): 0.128561
Internal energy at 0 K (Hartree): -437.871555
Internal energy at 298.15 K (Hartree): -437.865785
Enthalpy at 298.15 K (Hartree): -437.86484
Free energy at 298.15 K (Hartree): -437.901465
Heat capacity at 298.15 K (cal/mol K): 24.342
Atomization energy at 0 K (kcal/mol): -1616.4587914371
Atomization energy at 298.15 K (kcal/mol): -1627.0586734651
Atomization enthalpy at 298.15 K (kcal/mol): -1635.947965959
Atomization free energy at 298.15 K (kcal/mol): -1505.464999517