Molecule SMILES: CN1C2C=CC1C21CN1
Rotational constants A, B, C (GHz): 2.34435, 2.02933, 1.39281
Dipole moment mu (Debye): 1.4525
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 987.6766
Zero-point vibrational energy (Hartree): 0.159858
Internal energy at 0 K (Hartree): -381.970857
Internal energy at 298.15 K (Hartree): -381.963254
Enthalpy at 298.15 K (Hartree): -381.96231
Free energy at 298.15 K (Hartree): -382.00234
Heat capacity at 298.15 K (cal/mol K): 31.067
Atomization energy at 0 K (kcal/mol): -1802.8339845091
Atomization energy at 298.15 K (kcal/mol): -1814.9499282811
Atomization enthalpy at 298.15 K (kcal/mol): -1825.618836299
Atomization free energy at 298.15 K (kcal/mol): -1672.974762013