Molecule SMILES: OC1CN2C=CC=C2C1
Rotational constants A, B, C (GHz): 4.56416, 1.22103, 0.99328
Dipole moment mu (Debye): 2.6113
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1163.627
Zero-point vibrational energy (Hartree): 0.150699
Internal energy at 0 K (Hartree): -401.990359
Internal energy at 298.15 K (Hartree): -401.982876
Enthalpy at 298.15 K (Hartree): -401.981932
Free energy at 298.15 K (Hartree): -402.022286
Heat capacity at 298.15 K (cal/mol K): 29.557
Atomization energy at 0 K (kcal/mol): -1827.342603522
Atomization energy at 298.15 K (kcal/mol): -1838.64529563
Atomization enthalpy at 298.15 K (kcal/mol): -1848.721207643
Atomization free energy at 298.15 K (kcal/mol): -1704.499559155