Molecule SMILES: C1C2C3OCC=C3CN12
Rotational constants A, B, C (GHz): 3.41634, 1.63751, 1.33695
Dipole moment mu (Debye): 1.7016
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 975.9835
Zero-point vibrational energy (Hartree): 0.150575
Internal energy at 0 K (Hartree): -401.919681
Internal energy at 298.15 K (Hartree): -401.912906
Enthalpy at 298.15 K (Hartree): -401.911962
Free energy at 298.15 K (Hartree): -401.950786
Heat capacity at 298.15 K (cal/mol K): 27.408
Atomization energy at 0 K (kcal/mol): -1782.9915224201
Atomization energy at 298.15 K (kcal/mol): -1794.7384909001
Atomization enthalpy at 298.15 K (kcal/mol): -1804.814402913
Atomization free energy at 298.15 K (kcal/mol): -1659.632665655