Molecule SMILES: Cn1cc2c(c1)nn[nH]2
Rotational constants A, B, C (GHz): 5.43686, 1.27213, 1.03784
Dipole moment mu (Debye): 5.5951
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1089.163
Zero-point vibrational energy (Hartree): 0.115382
Internal energy at 0 K (Hartree): -412.983385
Internal energy at 298.15 K (Hartree): -412.97609
Enthalpy at 298.15 K (Hartree): -412.975146
Free energy at 298.15 K (Hartree): -413.015234
Heat capacity at 298.15 K (cal/mol K): 27.538
Atomization energy at 0 K (kcal/mol): -1513.829694487
Atomization energy at 298.15 K (kcal/mol): -1522.583445037
Atomization enthalpy at 298.15 K (kcal/mol): -1530.880369035
Atomization free energy at 298.15 K (kcal/mol): -1410.325849991