Molecule SMILES: Cc1c[nH]c(n1)OC
Rotational constants A, B, C (GHz): 4.69443, 1.48964, 1.14699
Dipole moment mu (Debye): 1.8886
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1031.2042
Zero-point vibrational energy (Hartree): 0.131091
Internal energy at 0 K (Hartree): -379.963967
Internal energy at 298.15 K (Hartree): -379.955865
Enthalpy at 298.15 K (Hartree): -379.954921
Free energy at 298.15 K (Hartree): -379.996515
Heat capacity at 298.15 K (cal/mol K): 28.946
Atomization energy at 0 K (kcal/mol): -1566.0252655981
Atomization energy at 298.15 K (kcal/mol): -1575.1611691291
Atomization enthalpy at 298.15 K (kcal/mol): -1584.051716641
Atomization free energy at 298.15 K (kcal/mol): -1459.076396692