Molecule SMILES: CCc1c[nH]c(n1)OC
Rotational constants A, B, C (GHz): 3.13215, 1.07141, 0.84217
Dipole moment mu (Debye): 1.9525
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1404.1049
Zero-point vibrational energy (Hartree): 0.159769
Internal energy at 0 K (Hartree): -419.25221
Internal energy at 298.15 K (Hartree): -419.242847
Enthalpy at 298.15 K (Hartree): -419.241903
Free energy at 298.15 K (Hartree): -419.28688
Heat capacity at 298.15 K (cal/mol K): 33.705
Atomization energy at 0 K (kcal/mol): -1842.709671423
Atomization energy at 298.15 K (kcal/mol): -1853.720571846
Atomization enthalpy at 298.15 K (kcal/mol): -1864.389479864
Atomization free energy at 298.15 K (kcal/mol): -1714.594296438