Molecule SMILES: Cn1ccc2c1[nH]nn2
Rotational constants A, B, C (GHz): 3.40858, 1.70033, 1.14265
Dipole moment mu (Debye): 6.2671
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1001.6282
Zero-point vibrational energy (Hartree): 0.115261
Internal energy at 0 K (Hartree): -412.984852
Internal energy at 298.15 K (Hartree): -412.977386
Enthalpy at 298.15 K (Hartree): -412.976442
Free energy at 298.15 K (Hartree): -413.01845
Heat capacity at 298.15 K (cal/mol K): 27.37
Atomization energy at 0 K (kcal/mol): -1514.75025019
Atomization energy at 298.15 K (kcal/mol): -1523.3966967011
Atomization enthalpy at 298.15 K (kcal/mol): -1531.693620699
Atomization free energy at 298.15 K (kcal/mol): -1412.343918935