Molecule SMILES: Cn1c2c(c[nH]n2)nn1
Rotational constants A, B, C (GHz): 3.54852, 1.71982, 1.16694
Dipole moment mu (Debye): 3.3841
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 972.822
Zero-point vibrational energy (Hartree): 0.104545
Internal energy at 0 K (Hartree): -429.026636
Internal energy at 298.15 K (Hartree): -429.019772
Enthalpy at 298.15 K (Hartree): -429.018828
Free energy at 298.15 K (Hartree): -429.058164
Heat capacity at 298.15 K (cal/mol K): 25.588
Atomization energy at 0 K (kcal/mol): -1392.365914902
Atomization energy at 298.15 K (kcal/mol): -1400.500941578
Atomization enthalpy at 298.15 K (kcal/mol): -1408.204869571
Atomization free energy at 298.15 K (kcal/mol): -1295.038013984