Molecule SMILES: CCc1cc(n[nH]1)C
Rotational constants A, B, C (GHz): 5.57682, 1.20609, 1.08396
Dipole moment mu (Debye): 2.3722
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1152.7472
Zero-point vibrational energy (Hartree): 0.15486
Internal energy at 0 K (Hartree): -344.025059
Internal energy at 298.15 K (Hartree): -344.01661
Enthalpy at 298.15 K (Hartree): -344.015665
Free energy at 298.15 K (Hartree): -344.058738
Heat capacity at 298.15 K (cal/mol K): 30.279
Atomization energy at 0 K (kcal/mol): -1740.694278275
Atomization energy at 298.15 K (kcal/mol): -1751.3901691801
Atomization enthalpy at 298.15 K (kcal/mol): -1761.466081193
Atomization free energy at 298.15 K (kcal/mol): -1621.3401839481