Molecule SMILES: C1CC=CCOC(=O)C1
Rotational constants A, B, C (GHz): 2.00424, 1.9519, 1.26071
Dipole moment mu (Debye): 2.2431
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1062.8421
Zero-point vibrational energy (Hartree): 0.16082
Internal energy at 0 K (Hartree): -423.060021
Internal energy at 298.15 K (Hartree): -423.051904
Enthalpy at 298.15 K (Hartree): -423.05096
Free energy at 298.15 K (Hartree): -423.09294
Heat capacity at 298.15 K (cal/mol K): 31.047
Atomization energy at 0 K (kcal/mol): -1882.9844540611
Atomization energy at 298.15 K (kcal/mol): -1894.7778582071
Atomization enthalpy at 298.15 K (kcal/mol): -1905.446766225
Atomization free energy at 298.15 K (kcal/mol): -1754.1305009831