Molecule SMILES: CCc1c(n[nH]n1)CC
Rotational constants A, B, C (GHz): 1.82148, 1.63091, 0.97562
Dipole moment mu (Debye): 0.5289
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1281.1602
Zero-point vibrational energy (Hartree): 0.172257
Internal energy at 0 K (Hartree): -399.354648
Internal energy at 298.15 K (Hartree): -399.345228
Enthalpy at 298.15 K (Hartree): -399.344284
Free energy at 298.15 K (Hartree): -399.390421
Heat capacity at 298.15 K (cal/mol K): 33.704
Atomization energy at 0 K (kcal/mol): -1894.71949987
Atomization energy at 298.15 K (kcal/mol): -1906.583185024
Atomization enthalpy at 298.15 K (kcal/mol): -1917.845089047
Atomization free energy at 298.15 K (kcal/mol): -1760.5587031791