Molecule SMILES: Cc1c(c(n[nH]1)O)OC
Rotational constants A, B, C (GHz): 2.09526, 1.76742, 1.00129
Dipole moment mu (Debye): 1.8903
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1165.3375
Zero-point vibrational energy (Hartree): 0.135359
Internal energy at 0 K (Hartree): -455.155717
Internal energy at 298.15 K (Hartree): -455.146243
Enthalpy at 298.15 K (Hartree): -455.145299
Free energy at 298.15 K (Hartree): -455.19023
Heat capacity at 298.15 K (cal/mol K): 33.514
Atomization energy at 0 K (kcal/mol): -1645.826212637
Atomization energy at 298.15 K (kcal/mol): -1654.9897265641
Atomization enthalpy at 298.15 K (kcal/mol): -1664.4726425721
Atomization free energy at 298.15 K (kcal/mol): -1530.727256839