Molecule SMILES: CC(O)C1(C)OCC1O
Rotational constants A, B, C (GHz): 2.13225, 1.50688, 1.21372
Dipole moment mu (Debye): 2.3452
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1151.8224
Zero-point vibrational energy (Hartree): 0.180083
Internal energy at 0 K (Hartree): -461.346557
Internal energy at 298.15 K (Hartree): -461.336553
Enthalpy at 298.15 K (Hartree): -461.335609
Free energy at 298.15 K (Hartree): -461.38099
Heat capacity at 298.15 K (cal/mol K): 37.724
Atomization energy at 0 K (kcal/mol): -1925.7699002081
Atomization energy at 298.15 K (kcal/mol): -1938.15567285
Atomization enthalpy at 298.15 K (kcal/mol): -1950.010572878
Atomization free energy at 298.15 K (kcal/mol): -1784.2390103121