Molecule SMILES: CC1OC11COC=NC1
Rotational constants A, B, C (GHz): 3.61326, 1.25785, 1.0714
Dipole moment mu (Debye): 3.1814
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1150.9486
Zero-point vibrational energy (Hartree): 0.148076
Internal energy at 0 K (Hartree): -439.078391
Internal energy at 298.15 K (Hartree): -439.070178
Enthalpy at 298.15 K (Hartree): -439.069234
Free energy at 298.15 K (Hartree): -439.11128
Heat capacity at 298.15 K (cal/mol K): 30.688
Atomization energy at 0 K (kcal/mol): -1745.9076230471
Atomization energy at 298.15 K (kcal/mol): -1756.7516060761
Atomization enthalpy at 298.15 K (kcal/mol): -1766.827518089
Atomization free energy at 298.15 K (kcal/mol): -1623.412218666