Molecule SMILES: COc1[nH]c(cn1)O
Rotational constants A, B, C (GHz): 6.88441, 1.31672, 1.11306
Dipole moment mu (Debye): 1.391
Isotropic polarizability alpha (Bohr^3): 59.84
HOMO energy (Hartree): -0.1829
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1009.5839
Zero-point vibrational energy (Hartree): 0.107715
Internal energy at 0 K (Hartree): -415.883401
Internal energy at 298.15 K (Hartree): -415.875632
Enthalpy at 298.15 K (Hartree): -415.874688
Free energy at 298.15 K (Hartree): -415.915489
Heat capacity at 298.15 K (cal/mol K): 27.743
Atomization energy at 0 K (kcal/mol): -1379.136142655
Atomization energy at 298.15 K (kcal/mol): -1386.7032736861
Atomization enthalpy at 298.15 K (kcal/mol): -1394.407829188
Atomization free energy at 298.15 K (kcal/mol): -1285.013557709