Molecule SMILES: CCCC1(O)COC1=O
Rotational constants A, B, C (GHz): 2.58855, 1.0735, 0.97895
Dipole moment mu (Debye): 2.9129
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1327.5468
Zero-point vibrational energy (Hartree): 0.157377
Internal energy at 0 K (Hartree): -460.189206
Internal energy at 298.15 K (Hartree): -460.179542
Enthalpy at 298.15 K (Hartree): -460.178598
Free energy at 298.15 K (Hartree): -460.224124
Heat capacity at 298.15 K (cal/mol K): 34.668
Atomization energy at 0 K (kcal/mol): -1827.3733514631
Atomization energy at 298.15 K (kcal/mol): -1838.1953716771
Atomization enthalpy at 298.15 K (kcal/mol): -1848.8642796951
Atomization free energy at 298.15 K (kcal/mol): -1699.517765204