Molecule SMILES: COc1c(nco1)O
Rotational constants A, B, C (GHz): 3.39807, 1.97804, 1.32911
Dipole moment mu (Debye): 1.5532
Isotropic polarizability alpha (Bohr^3): 56.82
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 876.2083
Zero-point vibrational energy (Hartree): 0.095261
Internal energy at 0 K (Hartree): -435.746739
Internal energy at 298.15 K (Hartree): -435.739301
Enthalpy at 298.15 K (Hartree): -435.738357
Free energy at 298.15 K (Hartree): -435.77913
Heat capacity at 298.15 K (cal/mol K): 25.976
Atomization energy at 0 K (kcal/mol): -1305.6504461921
Atomization energy at 298.15 K (kcal/mol): -1312.536729958
Atomization enthalpy at 298.15 K (kcal/mol): -1319.648289455
Atomization free energy at 298.15 K (kcal/mol): -1218.4555606061