Molecule SMILES: Cc1c2c(cc[nH]2)[nH]n1
Rotational constants A, B, C (GHz): 3.38149, 1.62399, 1.10463
Dipole moment mu (Debye): 2.4645
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1049.5313
Zero-point vibrational energy (Hartree): 0.127651
Internal energy at 0 K (Hartree): -396.966925
Internal energy at 298.15 K (Hartree): -396.959354
Enthalpy at 298.15 K (Hartree): -396.95841
Free energy at 298.15 K (Hartree): -396.998692
Heat capacity at 298.15 K (cal/mol K): 29.109
Atomization energy at 0 K (kcal/mol): -1652.105067691
Atomization energy at 298.15 K (kcal/mol): -1661.5748060101
Atomization enthalpy at 298.15 K (kcal/mol): -1670.464726013
Atomization free energy at 298.15 K (kcal/mol): -1542.17239349