Molecule SMILES: CC1=CCCOC(=O)C1
Rotational constants A, B, C (GHz): 2.0991, 1.65622, 1.01966
Dipole moment mu (Debye): 4.2037
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1190.2669
Zero-point vibrational energy (Hartree): 0.159418
Internal energy at 0 K (Hartree): -423.066258
Internal energy at 298.15 K (Hartree): -423.057529
Enthalpy at 298.15 K (Hartree): -423.056585
Free energy at 298.15 K (Hartree): -423.100151
Heat capacity at 298.15 K (cal/mol K): 32.418
Atomization energy at 0 K (kcal/mol): -1886.8982276941
Atomization energy at 298.15 K (kcal/mol): -1898.3075963321
Atomization enthalpy at 298.15 K (kcal/mol): -1908.97650435
Atomization free energy at 298.15 K (kcal/mol): -1758.655468382