Molecule SMILES: CCc1c(n[nH]n1)C
Rotational constants A, B, C (GHz): 3.10786, 1.84924, 1.27549
Dipole moment mu (Debye): 0.6089
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 979.6549
Zero-point vibrational energy (Hartree): 0.143405
Internal energy at 0 K (Hartree): -360.067361
Internal energy at 298.15 K (Hartree): -360.059125
Enthalpy at 298.15 K (Hartree): -360.05818
Free energy at 298.15 K (Hartree): -360.100893
Heat capacity at 298.15 K (cal/mol K): 29.043
Atomization energy at 0 K (kcal/mol): -1618.634992649
Atomization energy at 298.15 K (kcal/mol): -1628.575362718
Atomization enthalpy at 298.15 K (kcal/mol): -1638.058278726
Atomization free energy at 298.15 K (kcal/mol): -1505.566028466