Molecule SMILES: OC1CC2CN2CC=C1
Rotational constants A, B, C (GHz): 2.83521, 1.41519, 1.04127
Dipole moment mu (Debye): 1.7329
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1167.821
Zero-point vibrational energy (Hartree): 0.172854
Internal energy at 0 K (Hartree): -403.117627
Internal energy at 298.15 K (Hartree): -403.109618
Enthalpy at 298.15 K (Hartree): -403.108673
Free energy at 298.15 K (Hartree): -403.149855
Heat capacity at 298.15 K (cal/mol K): 32.124
Atomization energy at 0 K (kcal/mol): -1906.8617990201
Atomization energy at 298.15 K (kcal/mol): -1919.6115268821
Atomization enthalpy at 298.15 K (kcal/mol): -1930.872803396
Atomization free energy at 298.15 K (kcal/mol): -1770.8366730901