Molecule SMILES: Cc1cc[nH]n1
Rotational constants A, B, C (GHz): 8.97305, 3.51644, 2.56659
Dipole moment mu (Debye): 1.9119
Isotropic polarizability alpha (Bohr^3): 51.26
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 500.7111
Zero-point vibrational energy (Hartree): 0.098676
Internal energy at 0 K (Hartree): -265.440996
Internal energy at 298.15 K (Hartree): -265.435575
Enthalpy at 298.15 K (Hartree): -265.43463
Free energy at 298.15 K (Hartree): -265.469779
Heat capacity at 298.15 K (cal/mol K): 19.456
Atomization energy at 0 K (kcal/mol): -1182.570830932
Atomization energy at 298.15 K (kcal/mol): -1189.834247607
Atomization enthalpy at 298.15 K (kcal/mol): -1196.353438608
Atomization free energy at 298.15 K (kcal/mol): -1105.140612895