Molecule SMILES: Cn1cc2c(n1)[nH]cn2
Rotational constants A, B, C (GHz): 5.34363, 1.32394, 1.06826
Dipole moment mu (Debye): 1.6723
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1068.5959
Zero-point vibrational energy (Hartree): 0.116395
Internal energy at 0 K (Hartree): -413.015146
Internal energy at 298.15 K (Hartree): -413.007943
Enthalpy at 298.15 K (Hartree): -413.006999
Free energy at 298.15 K (Hartree): -413.047685
Heat capacity at 298.15 K (cal/mol K): 26.797
Atomization energy at 0 K (kcal/mol): -1533.760007836
Atomization energy at 298.15 K (kcal/mol): -1542.571489214
Atomization enthalpy at 298.15 K (kcal/mol): -1550.868413212
Atomization free energy at 298.15 K (kcal/mol): -1430.68914455