Molecule SMILES: C1COC(O1)CCC=O
Rotational constants A, B, C (GHz): 5.6472, 0.6766, 0.63206
Dipole moment mu (Debye): 3.8686
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1726.197
Zero-point vibrational energy (Hartree): 0.158133
Internal energy at 0 K (Hartree): -460.172803
Internal energy at 298.15 K (Hartree): -460.163474
Enthalpy at 298.15 K (Hartree): -460.16253
Free energy at 298.15 K (Hartree): -460.20917
Heat capacity at 298.15 K (cal/mol K): 31.856
Atomization energy at 0 K (kcal/mol): -1817.0803213361
Atomization energy at 298.15 K (kcal/mol): -1828.1125570651
Atomization enthalpy at 298.15 K (kcal/mol): -1838.7814650831
Atomization free energy at 298.15 K (kcal/mol): -1690.133995618