Molecule SMILES: OCC1CC(CO)O1
Rotational constants A, B, C (GHz): 3.55278, 1.28146, 1.08197
Dipole moment mu (Debye): 2.1763
Isotropic polarizability alpha (Bohr^3): 64.02
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1117.9249
Zero-point vibrational energy (Hartree): 0.153507
Internal energy at 0 K (Hartree): -422.04913
Internal energy at 298.15 K (Hartree): -422.040646
Enthalpy at 298.15 K (Hartree): -422.039701
Free energy at 298.15 K (Hartree): -422.082925
Heat capacity at 298.15 K (cal/mol K): 30.674
Atomization energy at 0 K (kcal/mol): -1643.3224517271
Atomization energy at 298.15 K (kcal/mol): -1653.9957523081
Atomization enthalpy at 298.15 K (kcal/mol): -1664.071664321
Atomization free energy at 298.15 K (kcal/mol): -1523.889291266