Molecule SMILES: Cc1cc(n2c1CC2)C
Rotational constants A, B, C (GHz): 2.18605, 1.74901, 0.9959
Dipole moment mu (Debye): 1.8532
Isotropic polarizability alpha (Bohr^3): 89.8
HOMO energy (Hartree): -0.1832
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1228.9989
Zero-point vibrational energy (Hartree): 0.171201
Internal energy at 0 K (Hartree): -366.029626
Internal energy at 298.15 K (Hartree): -366.020357
Enthalpy at 298.15 K (Hartree): -366.019413
Free energy at 298.15 K (Hartree): -366.065192
Heat capacity at 298.15 K (cal/mol K): 33.161
Atomization energy at 0 K (kcal/mol): -1988.3162322741
Atomization energy at 298.15 K (kcal/mol): -2000.2759263051
Atomization enthalpy at 298.15 K (kcal/mol): -2011.537830328
Atomization free energy at 298.15 K (kcal/mol): -1854.6417550581