Molecule SMILES: CCC1(CO)CCOC1
Rotational constants A, B, C (GHz): 2.28481, 1.31253, 1.0467
Dipole moment mu (Debye): 1.709
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1273.0616
Zero-point vibrational energy (Hartree): 0.206074
Internal energy at 0 K (Hartree): -425.429545
Internal energy at 298.15 K (Hartree): -425.419703
Enthalpy at 298.15 K (Hartree): -425.418758
Free energy at 298.15 K (Hartree): -425.464374
Heat capacity at 298.15 K (cal/mol K): 36.794
Atomization energy at 0 K (kcal/mol): -2114.1788499491
Atomization energy at 298.15 K (kcal/mol): -2128.4440120461
Atomization enthalpy at 298.15 K (kcal/mol): -2141.4842765751
Atomization free energy at 298.15 K (kcal/mol): -1959.781515517