Molecule SMILES: CCc1c(cn[nH]1)C
Rotational constants A, B, C (GHz): 2.98284, 1.83192, 1.24592
Dipole moment mu (Debye): 2.6511
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1011.1854
Zero-point vibrational energy (Hartree): 0.155059
Internal energy at 0 K (Hartree): -344.021319
Internal energy at 298.15 K (Hartree): -344.01288
Enthalpy at 298.15 K (Hartree): -344.011936
Free energy at 298.15 K (Hartree): -344.055037
Heat capacity at 298.15 K (cal/mol K): 30.104
Atomization energy at 0 K (kcal/mol): -1738.3473946151
Atomization energy at 298.15 K (kcal/mol): -1749.0495606101
Atomization enthalpy at 298.15 K (kcal/mol): -1759.126100132
Atomization free energy at 298.15 K (kcal/mol): -1619.0177731391