Molecule SMILES: CC12OC3C1C2OC3=N
Rotational constants A, B, C (GHz): 4.17218, 1.44113, 1.30617
Dipole moment mu (Debye): 3.7674
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 987.5825
Zero-point vibrational energy (Hartree): 0.12495
Internal energy at 0 K (Hartree): -437.852254
Internal energy at 298.15 K (Hartree): -437.845229
Enthalpy at 298.15 K (Hartree): -437.844285
Free energy at 298.15 K (Hartree): -437.883476
Heat capacity at 298.15 K (cal/mol K): 27.904
Atomization energy at 0 K (kcal/mol): -1604.3472402281
Atomization energy at 298.15 K (kcal/mol): -1614.1595984611
Atomization enthalpy at 298.15 K (kcal/mol): -1623.049518464
Atomization free energy at 298.15 K (kcal/mol): -1494.1767401161