Molecule SMILES: C1NC11CC=CC11CN1
Rotational constants A, B, C (GHz): 2.18505, 2.07081, 1.2871
Dipole moment mu (Debye): 1.7271
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1021.2066
Zero-point vibrational energy (Hartree): 0.161256
Internal energy at 0 K (Hartree): -382.023041
Internal energy at 298.15 K (Hartree): -382.015495
Enthalpy at 298.15 K (Hartree): -382.01455
Free energy at 298.15 K (Hartree): -382.054787
Heat capacity at 298.15 K (cal/mol K): 30.687
Atomization energy at 0 K (kcal/mol): -1835.579914165
Atomization energy at 298.15 K (kcal/mol): -1847.73162595
Atomization enthalpy at 298.15 K (kcal/mol): -1858.399906459
Atomization free energy at 298.15 K (kcal/mol): -1705.885726536