Molecule SMILES: CCC1COC(=O)C1C
Rotational constants A, B, C (GHz): 3.09763, 1.10711, 0.90264
Dipole moment mu (Debye): 4.4995
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1346.7261
Zero-point vibrational energy (Hartree): 0.182897
Internal energy at 0 K (Hartree): -424.284677
Internal energy at 298.15 K (Hartree): -424.275343
Enthalpy at 298.15 K (Hartree): -424.274399
Free energy at 298.15 K (Hartree): -424.318957
Heat capacity at 298.15 K (cal/mol K): 34.507
Atomization energy at 0 K (kcal/mol): -2023.6154960511
Atomization energy at 298.15 K (kcal/mol): -2036.4223272321
Atomization enthalpy at 298.15 K (kcal/mol): -2048.2772272601
Atomization free energy at 298.15 K (kcal/mol): -1882.24462095