Molecule SMILES: COc1c(n[nH]n1)CO
Rotational constants A, B, C (GHz): 2.28934, 1.44841, 0.9481
Dipole moment mu (Debye): 2.1238
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1213.5013
Zero-point vibrational energy (Hartree): 0.125189
Internal energy at 0 K (Hartree): -471.190569
Internal energy at 298.15 K (Hartree): -471.181698
Enthalpy at 298.15 K (Hartree): -471.180754
Free energy at 298.15 K (Hartree): -471.225217
Heat capacity at 298.15 K (cal/mol K): 30.888
Atomization energy at 0 K (kcal/mol): -1519.091984961
Atomization energy at 298.15 K (kcal/mol): -1527.744706562
Atomization enthalpy at 298.15 K (kcal/mol): -1536.634626565
Atomization free energy at 298.15 K (kcal/mol): -1410.455116845