Molecule SMILES: Cc1[nH]c2c[nH]cc2n1
Rotational constants A, B, C (GHz): 5.25149, 1.2702, 1.02937
Dipole moment mu (Debye): 3.2156
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.1781
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1119.0573
Zero-point vibrational energy (Hartree): 0.127267
Internal energy at 0 K (Hartree): -396.982955
Internal energy at 298.15 K (Hartree): -396.97536
Enthalpy at 298.15 K (Hartree): -396.974415
Free energy at 298.15 K (Hartree): -397.014774
Heat capacity at 298.15 K (cal/mol K): 29.385
Atomization energy at 0 K (kcal/mol): -1662.164036961
Atomization energy at 298.15 K (kcal/mol): -1671.6187150641
Atomization enthalpy at 298.15 K (kcal/mol): -1680.508007558
Atomization free energy at 298.15 K (kcal/mol): -1552.263993228