Molecule SMILES: C1OC11C=C2CN3C2C13
Rotational constants A, B, C (GHz): 4.20919, 1.49532, 1.36472
Dipole moment mu (Debye): 1.6196
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 945.9371
Zero-point vibrational energy (Hartree): 0.124551
Internal energy at 0 K (Hartree): -400.595243
Internal energy at 298.15 K (Hartree): -400.588705
Enthalpy at 298.15 K (Hartree): -400.587761
Free energy at 298.15 K (Hartree): -400.625936
Heat capacity at 298.15 K (cal/mol K): 26.85
Atomization energy at 0 K (kcal/mol): -1579.746377392
Atomization energy at 298.15 K (kcal/mol): -1589.8649600171
Atomization enthalpy at 298.15 K (kcal/mol): -1598.75488002
Atomization free energy at 298.15 K (kcal/mol): -1469.4999486911