Molecule SMILES: CCC12OC(=O)C1C2C
Rotational constants A, B, C (GHz): 2.45667, 1.35471, 1.0861
Dipole moment mu (Debye): 4.3835
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1202.6487
Zero-point vibrational energy (Hartree): 0.157781
Internal energy at 0 K (Hartree): -423.040052
Internal energy at 298.15 K (Hartree): -423.031018
Enthalpy at 298.15 K (Hartree): -423.030074
Free energy at 298.15 K (Hartree): -423.073913
Heat capacity at 298.15 K (cal/mol K): 33.486
Atomization energy at 0 K (kcal/mol): -1870.4537268401
Atomization energy at 298.15 K (kcal/mol): -1881.671705233
Atomization enthalpy at 298.15 K (kcal/mol): -1892.340613251
Atomization free energy at 298.15 K (kcal/mol): -1742.19088724