Molecule SMILES: CC1(CCOC=O)CO1
Rotational constants A, B, C (GHz): 2.69677, 1.07577, 0.92079
Dipole moment mu (Debye): 5.5471
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1329.5483
Zero-point vibrational energy (Hartree): 0.156611
Internal energy at 0 K (Hartree): -460.16479
Internal energy at 298.15 K (Hartree): -460.155162
Enthalpy at 298.15 K (Hartree): -460.154218
Free energy at 298.15 K (Hartree): -460.200361
Heat capacity at 298.15 K (cal/mol K): 34.242
Atomization energy at 0 K (kcal/mol): -1812.0520917191
Atomization energy at 298.15 K (kcal/mol): -1822.896702257
Atomization enthalpy at 298.15 K (kcal/mol): -1833.5656102751
Atomization free energy at 298.15 K (kcal/mol): -1684.606268837