Molecule SMILES: Cc1[nH]c(cn1)CO
Rotational constants A, B, C (GHz): 4.77788, 1.34133, 1.10305
Dipole moment mu (Debye): 2.0378
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1066.4404
Zero-point vibrational energy (Hartree): 0.131752
Internal energy at 0 K (Hartree): -379.964915
Internal energy at 298.15 K (Hartree): -379.956892
Enthalpy at 298.15 K (Hartree): -379.955948
Free energy at 298.15 K (Hartree): -379.997929
Heat capacity at 298.15 K (cal/mol K): 28.636
Atomization energy at 0 K (kcal/mol): -1566.6201441301
Atomization energy at 298.15 K (kcal/mol): -1575.805620872
Atomization enthalpy at 298.15 K (kcal/mol): -1584.696168384
Atomization free energy at 298.15 K (kcal/mol): -1459.963694418