Molecule SMILES: CC1OC1(CO)CCO
Rotational constants A, B, C (GHz): 2.54996, 1.00262, 0.81735
Dipole moment mu (Debye): 1.3076
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1471.4613
Zero-point vibrational energy (Hartree): 0.179947
Internal energy at 0 K (Hartree): -461.335915
Internal energy at 298.15 K (Hartree): -461.325302
Enthalpy at 298.15 K (Hartree): -461.324358
Free energy at 298.15 K (Hartree): -461.371936
Heat capacity at 298.15 K (cal/mol K): 38.042
Atomization energy at 0 K (kcal/mol): -1919.0919494301
Atomization energy at 298.15 K (kcal/mol): -1931.0955690911
Atomization enthalpy at 298.15 K (kcal/mol): -1942.9504691191
Atomization free energy at 298.15 K (kcal/mol): -1778.5575438261