Molecule SMILES: CCc1c[nH]c(n1)O
Rotational constants A, B, C (GHz): 6.41924, 1.24062, 1.05317
Dipole moment mu (Debye): 1.8119
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1094.4759
Zero-point vibrational energy (Hartree): 0.131711
Internal energy at 0 K (Hartree): -379.973818
Internal energy at 298.15 K (Hartree): -379.966032
Enthalpy at 298.15 K (Hartree): -379.965088
Free energy at 298.15 K (Hartree): -380.006081
Heat capacity at 298.15 K (cal/mol K): 28.954
Atomization energy at 0 K (kcal/mol): -1572.206856757
Atomization energy at 298.15 K (kcal/mol): -1581.541053132
Atomization enthalpy at 298.15 K (kcal/mol): -1590.431600644
Atomization free energy at 298.15 K (kcal/mol): -1465.079147786