Molecule SMILES: CCCOC(=O)C1CC1
Rotational constants A, B, C (GHz): 5.79557, 0.64085, 0.61116
Dipole moment mu (Debye): 1.7717
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1910.7517
Zero-point vibrational energy (Hartree): 0.181354
Internal energy at 0 K (Hartree): -424.260906
Internal energy at 298.15 K (Hartree): -424.250834
Enthalpy at 298.15 K (Hartree): -424.24989
Free energy at 298.15 K (Hartree): -424.297303
Heat capacity at 298.15 K (cal/mol K): 35.531
Atomization energy at 0 K (kcal/mol): -2008.698979612
Atomization energy at 298.15 K (kcal/mol): -2021.042709151
Atomization enthalpy at 298.15 K (kcal/mol): -2032.897609179
Atomization free energy at 298.15 K (kcal/mol): -1868.656541064