Molecule SMILES: Cc1c[nH]c(n1)O
Rotational constants A, B, C (GHz): 6.86805, 2.13225, 1.64364
Dipole moment mu (Debye): 1.8932
Isotropic polarizability alpha (Bohr^3): 55.58
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 722.6311
Zero-point vibrational energy (Hartree): 0.103147
Internal energy at 0 K (Hartree): -340.686134
Internal energy at 298.15 K (Hartree): -340.679625
Enthalpy at 298.15 K (Hartree): -340.678681
Free energy at 298.15 K (Hartree): -340.716208
Heat capacity at 298.15 K (cal/mol K): 24.147
Atomization energy at 0 K (kcal/mol): -1295.873228463
Atomization energy at 298.15 K (kcal/mol): -1303.34246809
Atomization enthalpy at 298.15 K (kcal/mol): -1310.454655096
Atomization free energy at 298.15 K (kcal/mol): -1209.869982468