Molecule SMILES: CCc1c[nH]cc1CC
Rotational constants A, B, C (GHz): 1.69673, 1.62985, 0.952
Dipole moment mu (Debye): 1.7247
Isotropic polarizability alpha (Bohr^3): 89.56
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1342.7309
Zero-point vibrational energy (Hartree): 0.194765
Internal energy at 0 K (Hartree): -367.263236
Internal energy at 298.15 K (Hartree): -367.253388
Enthalpy at 298.15 K (Hartree): -367.252444
Free energy at 298.15 K (Hartree): -367.298402
Heat capacity at 298.15 K (cal/mol K): 36.552
Atomization energy at 0 K (kcal/mol): -2134.56598985
Atomization energy at 298.15 K (kcal/mol): -2147.939461658
Atomization enthalpy at 298.15 K (kcal/mol): -2160.387357691
Atomization free energy at 298.15 K (kcal/mol): -1987.2695472621