Molecule SMILES: CCc1c(c([nH]n1)C)C
Rotational constants A, B, C (GHz): 2.83106, 1.21625, 0.92505
Dipole moment mu (Debye): 2.3722
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1346.2024
Zero-point vibrational energy (Hartree): 0.182383
Internal energy at 0 K (Hartree): -383.317705
Internal energy at 298.15 K (Hartree): -383.307491
Enthalpy at 298.15 K (Hartree): -383.306547
Free energy at 298.15 K (Hartree): -383.353632
Heat capacity at 298.15 K (cal/mol K): 36.272
Atomization energy at 0 K (kcal/mol): -2020.141606227
Atomization energy at 298.15 K (kcal/mol): -2032.3962294881
Atomization enthalpy at 298.15 K (kcal/mol): -2044.251129516
Atomization free energy at 298.15 K (kcal/mol): -1879.700071955