Molecule SMILES: CC1=C(COC1=O)CO
Rotational constants A, B, C (GHz): 2.86739, 1.29174, 0.90584
Dipole moment mu (Debye): 6.1129
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1233.031
Zero-point vibrational energy (Hartree): 0.134753
Internal energy at 0 K (Hartree): -459.013415
Internal energy at 298.15 K (Hartree): -459.004133
Enthalpy at 298.15 K (Hartree): -459.003189
Free energy at 298.15 K (Hartree): -459.049015
Heat capacity at 298.15 K (cal/mol K): 32.239
Atomization energy at 0 K (kcal/mol): -1717.4055367581
Atomization energy at 298.15 K (kcal/mol): -1726.6901599221
Atomization enthalpy at 298.15 K (kcal/mol): -1736.1730759301
Atomization free energy at 298.15 K (kcal/mol): -1603.348873409