Molecule SMILES: CCC1(C)OC(=O)C1C
Rotational constants A, B, C (GHz): 2.31776, 1.23991, 1.12363
Dipole moment mu (Debye): 4.2532
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1254.1797
Zero-point vibrational energy (Hartree): 0.180511
Internal energy at 0 K (Hartree): -424.275437
Internal energy at 298.15 K (Hartree): -424.265485
Enthalpy at 298.15 K (Hartree): -424.264541
Free energy at 298.15 K (Hartree): -424.310092
Heat capacity at 298.15 K (cal/mol K): 36.707
Atomization energy at 0 K (kcal/mol): -2017.8173128911
Atomization energy at 298.15 K (kcal/mol): -2030.23634351
Atomization enthalpy at 298.15 K (kcal/mol): -2042.0912435381
Atomization free energy at 298.15 K (kcal/mol): -1876.681753665