Molecule SMILES: CC12C3OC1C(=N)OC23
Rotational constants A, B, C (GHz): 2.96474, 1.58733, 1.51
Dipole moment mu (Debye): 3.8055
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 950.2104
Zero-point vibrational energy (Hartree): 0.125092
Internal energy at 0 K (Hartree): -437.847541
Internal energy at 298.15 K (Hartree): -437.840461
Enthalpy at 298.15 K (Hartree): -437.839517
Free energy at 298.15 K (Hartree): -437.878911
Heat capacity at 298.15 K (cal/mol K): 27.847
Atomization energy at 0 K (kcal/mol): -1601.3897903111
Atomization energy at 298.15 K (kcal/mol): -1611.167635549
Atomization enthalpy at 298.15 K (kcal/mol): -1620.057555552
Atomization free energy at 298.15 K (kcal/mol): -1491.3121615311