Molecule SMILES: C(c1[nH]c(=O)on1)O
Rotational constants A, B, C (GHz): 7.13411, 1.27934, 1.09324
Dipole moment mu (Debye): 6.8173
Isotropic polarizability alpha (Bohr^3): 52.5
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 984.8915
Zero-point vibrational energy (Hartree): 0.083398
Internal energy at 0 K (Hartree): -451.803412
Internal energy at 298.15 K (Hartree): -451.79601
Enthalpy at 298.15 K (Hartree): -451.795065
Free energy at 298.15 K (Hartree): -451.836445
Heat capacity at 298.15 K (cal/mol K): 25.318
Atomization energy at 0 K (kcal/mol): -1192.609092405
Atomization energy at 298.15 K (kcal/mol): -1198.628786242
Atomization enthalpy at 298.15 K (kcal/mol): -1205.146722225
Atomization free energy at 298.15 K (kcal/mol): -1112.1944415641