Molecule SMILES: CCC1=CCOC(=O)C1
Rotational constants A, B, C (GHz): 2.78308, 1.1511, 0.8804
Dipole moment mu (Debye): 4.4516
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1343.1361
Zero-point vibrational energy (Hartree): 0.159082
Internal energy at 0 K (Hartree): -423.077746
Internal energy at 298.15 K (Hartree): -423.068667
Enthalpy at 298.15 K (Hartree): -423.067723
Free energy at 298.15 K (Hartree): -423.113541
Heat capacity at 298.15 K (cal/mol K): 32.52
Atomization energy at 0 K (kcal/mol): -1894.1070510861
Atomization energy at 298.15 K (kcal/mol): -1905.2967915741
Atomization enthalpy at 298.15 K (kcal/mol): -1915.965699592
Atomization free energy at 298.15 K (kcal/mol): -1767.0578138921