Molecule SMILES: Cn1c2c(n[nH]n2)nn1
Rotational constants A, B, C (GHz): 3.66833, 1.72628, 1.18267
Dipole moment mu (Debye): 3.9438
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 947.7013
Zero-point vibrational energy (Hartree): 0.092867
Internal energy at 0 K (Hartree): -445.061656
Internal energy at 298.15 K (Hartree): -445.054999
Enthalpy at 298.15 K (Hartree): -445.054055
Free energy at 298.15 K (Hartree): -445.093032
Heat capacity at 298.15 K (cal/mol K): 24.381
Atomization energy at 0 K (kcal/mol): -1265.737108738
Atomization energy at 298.15 K (kcal/mol): -1273.112849524
Atomization enthalpy at 298.15 K (kcal/mol): -1280.223781512
Atomization free energy at 298.15 K (kcal/mol): -1174.691200419