Molecule SMILES: C1COCC2(C1=O)CC2
Rotational constants A, B, C (GHz): 2.47134, 1.68516, 1.14541
Dipole moment mu (Debye): 1.6049
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1091.1646
Zero-point vibrational energy (Hartree): 0.160481
Internal energy at 0 K (Hartree): -423.040207
Internal energy at 298.15 K (Hartree): -423.032256
Enthalpy at 298.15 K (Hartree): -423.031312
Free energy at 298.15 K (Hartree): -423.072832
Heat capacity at 298.15 K (cal/mol K): 30.888
Atomization energy at 0 K (kcal/mol): -1870.5509907351
Atomization energy at 298.15 K (kcal/mol): -1882.4485613751
Atomization enthalpy at 298.15 K (kcal/mol): -1893.117469393
Atomization free energy at 298.15 K (kcal/mol): -1741.512550011