Molecule SMILES: Cn1c2c(cn1)C=CC2
Rotational constants A, B, C (GHz): 3.34043, 1.62422, 1.10798
Dipole moment mu (Debye): 2.5511
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1063.1511
Zero-point vibrational energy (Hartree): 0.138743
Internal energy at 0 K (Hartree): -380.896302
Internal energy at 298.15 K (Hartree): -380.888801
Enthalpy at 298.15 K (Hartree): -380.887857
Free energy at 298.15 K (Hartree): -380.929181
Heat capacity at 298.15 K (cal/mol K): 28.251
Atomization energy at 0 K (kcal/mol): -1756.392670928
Atomization energy at 298.15 K (kcal/mol): -1766.79551513
Atomization enthalpy at 298.15 K (kcal/mol): -1776.278431138
Atomization free energy at 298.15 K (kcal/mol): -1640.780412768