Molecule SMILES: Cn1c(coc1=O)CO
Rotational constants A, B, C (GHz): 3.27339, 1.22454, 0.90631
Dipole moment mu (Debye): 4.0658
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1218.0988
Zero-point vibrational energy (Hartree): 0.124015
Internal energy at 0 K (Hartree): -475.066988
Internal energy at 298.15 K (Hartree): -475.058186
Enthalpy at 298.15 K (Hartree): -475.057242
Free energy at 298.15 K (Hartree): -475.100927
Heat capacity at 298.15 K (cal/mol K): 31.162
Atomization energy at 0 K (kcal/mol): -1602.418905071
Atomization energy at 298.15 K (kcal/mol): -1611.115552302
Atomization enthalpy at 298.15 K (kcal/mol): -1620.005472305
Atomization free energy at 298.15 K (kcal/mol): -1493.69732324