Molecule SMILES: COCC1(O)CCC1O
Rotational constants A, B, C (GHz): 2.55477, 1.06321, 1.00182
Dipole moment mu (Debye): 1.5044
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1342.2919
Zero-point vibrational energy (Hartree): 0.180203
Internal energy at 0 K (Hartree): -461.336908
Internal energy at 298.15 K (Hartree): -461.32674
Enthalpy at 298.15 K (Hartree): -461.325796
Free energy at 298.15 K (Hartree): -461.372046
Heat capacity at 298.15 K (cal/mol K): 37.299
Atomization energy at 0 K (kcal/mol): -1919.7150658671
Atomization energy at 298.15 K (kcal/mol): -1931.997927033
Atomization enthalpy at 298.15 K (kcal/mol): -1943.852827061
Atomization free energy at 298.15 K (kcal/mol): -1778.626569816