Molecule SMILES: c1coc(c(c1=O)N)O
Rotational constants A, B, C (GHz): 2.40522, 1.87986, 1.05664
Dipole moment mu (Debye): 4.6165
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1036.9589
Zero-point vibrational energy (Hartree): 0.101688
Internal energy at 0 K (Hartree): -473.870283
Internal energy at 298.15 K (Hartree): -473.862435
Enthalpy at 298.15 K (Hartree): -473.861491
Free energy at 298.15 K (Hartree): -473.90234
Heat capacity at 298.15 K (cal/mol K): 29.843
Atomization energy at 0 K (kcal/mol): -1479.32736714
Atomization energy at 298.15 K (kcal/mol): -1486.845552469
Atomization enthalpy at 298.15 K (kcal/mol): -1494.549480462
Atomization free energy at 298.15 K (kcal/mol): -1382.795775143