Molecule SMILES: CN1Cc2conc2C1
Rotational constants A, B, C (GHz): 4.76809, 1.22441, 0.99867
Dipole moment mu (Debye): 3.3558
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1154.9144
Zero-point vibrational energy (Hartree): 0.137864
Internal energy at 0 K (Hartree): -417.986302
Internal energy at 298.15 K (Hartree): -417.978971
Enthalpy at 298.15 K (Hartree): -417.978027
Free energy at 298.15 K (Hartree): -418.018065
Heat capacity at 298.15 K (cal/mol K): 28.136
Atomization energy at 0 K (kcal/mol): -1676.1926281651
Atomization energy at 298.15 K (kcal/mol): -1686.701521388
Atomization enthalpy at 298.15 K (kcal/mol): -1696.184437396
Atomization free energy at 298.15 K (kcal/mol): -1559.624046289