Molecule SMILES: Cc1conc1C2CC2
Rotational constants A, B, C (GHz): 2.8828, 1.31752, 0.97941
Dipole moment mu (Debye): 3.0353
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1223.7954
Zero-point vibrational energy (Hartree): 0.148089
Internal energy at 0 K (Hartree): -401.939917
Internal energy at 298.15 K (Hartree): -401.931571
Enthalpy at 298.15 K (Hartree): -401.930627
Free energy at 298.15 K (Hartree): -401.974108
Heat capacity at 298.15 K (cal/mol K): 30.747
Atomization energy at 0 K (kcal/mol): -1795.689794544
Atomization energy at 298.15 K (kcal/mol): -1806.4509463851
Atomization enthalpy at 298.15 K (kcal/mol): -1816.526858398
Atomization free energy at 298.15 K (kcal/mol): -1674.267430553