Molecule SMILES: CCc1ccc[nH]1
Rotational constants A, B, C (GHz): 6.59188, 1.86801, 1.60406
Dipole moment mu (Debye): 1.8514
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 804.5223
Zero-point vibrational energy (Hartree): 0.138636
Internal energy at 0 K (Hartree): -288.685117
Internal energy at 298.15 K (Hartree): -288.678228
Enthalpy at 298.15 K (Hartree): -288.677284
Free energy at 298.15 K (Hartree): -288.716282
Heat capacity at 298.15 K (cal/mol K): 25.594
Atomization energy at 0 K (kcal/mol): -1580.172456003
Atomization energy at 298.15 K (kcal/mol): -1590.07015546
Atomization enthalpy at 298.15 K (kcal/mol): -1598.961330481
Atomization free energy at 298.15 K (kcal/mol): -1475.36151026