Molecule SMILES: COc1c(onn1)CO
Rotational constants A, B, C (GHz): 2.04348, 1.74567, 0.96758
Dipole moment mu (Debye): 2.8246
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1155.8604
Zero-point vibrational energy (Hartree): 0.111033
Internal energy at 0 K (Hartree): -491.03665
Internal energy at 298.15 K (Hartree): -491.027843
Enthalpy at 298.15 K (Hartree): -491.026898
Free energy at 298.15 K (Hartree): -491.071386
Heat capacity at 298.15 K (cal/mol K): 30.259
Atomization energy at 0 K (kcal/mol): -1434.7773656851
Atomization energy at 298.15 K (kcal/mol): -1442.581695118
Atomization enthalpy at 298.15 K (kcal/mol): -1450.8779916071
Atomization free energy at 298.15 K (kcal/mol): -1332.933282494