Molecule SMILES: C1OC23CN(CC=C2)C13
Rotational constants A, B, C (GHz): 3.06444, 1.79857, 1.5975
Dipole moment mu (Debye): 1.365
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 905.7069
Zero-point vibrational energy (Hartree): 0.149083
Internal energy at 0 K (Hartree): -401.800257
Internal energy at 298.15 K (Hartree): -401.793613
Enthalpy at 298.15 K (Hartree): -401.792669
Free energy at 298.15 K (Hartree): -401.830718
Heat capacity at 298.15 K (cal/mol K): 28.401
Atomization energy at 0 K (kcal/mol): -1708.051887604
Atomization energy at 298.15 K (kcal/mol): -1719.881059763
Atomization enthalpy at 298.15 K (kcal/mol): -1729.956971776
Atomization free energy at 298.15 K (kcal/mol): -1584.288915043