Molecule SMILES: CC1(Cc2n1ccc2)C
Rotational constants A, B, C (GHz): 3.27537, 1.36653, 1.22834
Dipole moment mu (Debye): 2.3696
Isotropic polarizability alpha (Bohr^3): 86.31
HOMO energy (Hartree): -0.1927
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1117.9802
Zero-point vibrational energy (Hartree): 0.171562
Internal energy at 0 K (Hartree): -366.029842
Internal energy at 298.15 K (Hartree): -366.02142
Enthalpy at 298.15 K (Hartree): -366.020476
Free energy at 298.15 K (Hartree): -366.062888
Heat capacity at 298.15 K (cal/mol K): 32.931
Atomization energy at 0 K (kcal/mol): -1988.451774218
Atomization energy at 298.15 K (kcal/mol): -2000.9429683721
Atomization enthalpy at 298.15 K (kcal/mol): -2012.204872395
Atomization free energy at 298.15 K (kcal/mol): -1853.1959743221