Molecule SMILES: Cn1c2c(cn1)CC=C2
Rotational constants A, B, C (GHz): 3.34555, 1.61992, 1.10662
Dipole moment mu (Debye): 2.3081
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1067.0003
Zero-point vibrational energy (Hartree): 0.13879
Internal energy at 0 K (Hartree): -380.897466
Internal energy at 298.15 K (Hartree): -380.89001
Enthalpy at 298.15 K (Hartree): -380.889066
Free energy at 298.15 K (Hartree): -380.929845
Heat capacity at 298.15 K (cal/mol K): 28.241
Atomization energy at 0 K (kcal/mol): -1757.123091404
Atomization energy at 298.15 K (kcal/mol): -1767.554173511
Atomization enthalpy at 298.15 K (kcal/mol): -1777.037089519
Atomization free energy at 298.15 K (kcal/mol): -1641.197078744