Molecule SMILES: Cc1cc2n(n1)CC2
Rotational constants A, B, C (GHz): 6.38095, 1.59386, 1.30687
Dipole moment mu (Debye): 2.5828
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 935.5063
Zero-point vibrational energy (Hartree): 0.132473
Internal energy at 0 K (Hartree): -342.778226
Internal energy at 298.15 K (Hartree): -342.771079
Enthalpy at 298.15 K (Hartree): -342.770135
Free energy at 298.15 K (Hartree): -342.810281
Heat capacity at 298.15 K (cal/mol K): 25.891
Atomization energy at 0 K (kcal/mol): -1586.146969192
Atomization energy at 298.15 K (kcal/mol): -1595.882771327
Atomization enthalpy at 298.15 K (kcal/mol): -1604.773318839
Atomization free energy at 298.15 K (kcal/mol): -1479.144762021