Molecule SMILES: OC1(CC=O)CCOC1
Rotational constants A, B, C (GHz): 3.34206, 1.13099, 1.06904
Dipole moment mu (Debye): 3.0288
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1191.9787
Zero-point vibrational energy (Hartree): 0.158221
Internal energy at 0 K (Hartree): -460.175981
Internal energy at 298.15 K (Hartree): -460.167102
Enthalpy at 298.15 K (Hartree): -460.166158
Free energy at 298.15 K (Hartree): -460.210474
Heat capacity at 298.15 K (cal/mol K): 32.71
Atomization energy at 0 K (kcal/mol): -1819.0745449381
Atomization energy at 298.15 K (kcal/mol): -1830.389159717
Atomization enthalpy at 298.15 K (kcal/mol): -1841.058067735
Atomization free energy at 298.15 K (kcal/mol): -1690.952267354