Molecule SMILES: C1C2C=CC3CN2C13
Rotational constants A, B, C (GHz): 3.20597, 3.06362, 2.37382
Dipole moment mu (Debye): 1.3574
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 681.09
Zero-point vibrational energy (Hartree): 0.145966
Internal energy at 0 K (Hartree): -326.672971
Internal energy at 298.15 K (Hartree): -326.667559
Enthalpy at 298.15 K (Hartree): -326.666614
Free energy at 298.15 K (Hartree): -326.70195
Heat capacity at 298.15 K (cal/mol K): 23.722
Atomization energy at 0 K (kcal/mol): -1668.7026807411
Atomization energy at 298.15 K (kcal/mol): -1680.4163912441
Atomization enthalpy at 298.15 K (kcal/mol): -1689.899307252
Atomization free energy at 298.15 K (kcal/mol): -1553.3928819191