Molecule SMILES: OC12CC3C1C2OC3=N
Rotational constants A, B, C (GHz): 4.14633, 1.40073, 1.25672
Dipole moment mu (Debye): 2.4899
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 989.6332
Zero-point vibrational energy (Hartree): 0.125644
Internal energy at 0 K (Hartree): -437.861664
Internal energy at 298.15 K (Hartree): -437.854696
Enthalpy at 298.15 K (Hartree): -437.853751
Free energy at 298.15 K (Hartree): -437.892769
Heat capacity at 298.15 K (cal/mol K): 28.164
Atomization energy at 0 K (kcal/mol): -1610.2520999181
Atomization energy at 298.15 K (kcal/mol): -1620.100226164
Atomization enthalpy at 298.15 K (kcal/mol): -1628.989518658
Atomization free energy at 298.15 K (kcal/mol): -1500.008181253