Molecule SMILES: COc1c([nH]cn1)CO
Rotational constants A, B, C (GHz): 2.76694, 1.25296, 0.89057
Dipole moment mu (Debye): 2.5585
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.19
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1278.7934
Zero-point vibrational energy (Hartree): 0.136514
Internal energy at 0 K (Hartree): -455.165781
Internal energy at 298.15 K (Hartree): -455.156702
Enthalpy at 298.15 K (Hartree): -455.155758
Free energy at 298.15 K (Hartree): -455.200547
Heat capacity at 298.15 K (cal/mol K): 31.973
Atomization energy at 0 K (kcal/mol): -1652.1414632131
Atomization energy at 298.15 K (kcal/mol): -1661.5528431951
Atomization enthalpy at 298.15 K (kcal/mol): -1671.0357592031
Atomization free energy at 298.15 K (kcal/mol): -1537.201267192