Molecule SMILES: COc1c(nc[nH]1)CO
Rotational constants A, B, C (GHz): 2.02419, 1.72693, 1.02248
Dipole moment mu (Debye): 3.3673
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1153.16
Zero-point vibrational energy (Hartree): 0.136726
Internal energy at 0 K (Hartree): -455.161209
Internal energy at 298.15 K (Hartree): -455.152297
Enthalpy at 298.15 K (Hartree): -455.151353
Free energy at 298.15 K (Hartree): -455.195341
Heat capacity at 298.15 K (cal/mol K): 31.91
Atomization energy at 0 K (kcal/mol): -1649.2724920651
Atomization energy at 298.15 K (kcal/mol): -1658.78866605
Atomization enthalpy at 298.15 K (kcal/mol): -1668.271582058
Atomization free energy at 298.15 K (kcal/mol): -1533.9344553381