Molecule SMILES: CCc1c(cc([nH]1)C)C
Rotational constants A, B, C (GHz): 2.31455, 1.24903, 0.86985
Dipole moment mu (Debye): 1.6847
Isotropic polarizability alpha (Bohr^3): 92.59
HOMO energy (Hartree): -0.1816
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1430.7238
Zero-point vibrational energy (Hartree): 0.193518
Internal energy at 0 K (Hartree): -367.273431
Internal energy at 298.15 K (Hartree): -367.263003
Enthalpy at 298.15 K (Hartree): -367.262059
Free energy at 298.15 K (Hartree): -367.309363
Heat capacity at 298.15 K (cal/mol K): 37.666
Atomization energy at 0 K (kcal/mol): -2140.9634441051
Atomization energy at 298.15 K (kcal/mol): -2153.9729606931
Atomization enthalpy at 298.15 K (kcal/mol): -2166.420856726
Atomization free energy at 298.15 K (kcal/mol): -1994.1476734111