Molecule SMILES: OCC(=O)C1C2CCC12
Rotational constants A, B, C (GHz): 4.02277, 1.00981, 0.92658
Dipole moment mu (Debye): 3.4272
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1307.9691
Zero-point vibrational energy (Hartree): 0.159072
Internal energy at 0 K (Hartree): -423.009704
Internal energy at 298.15 K (Hartree): -423.001235
Enthalpy at 298.15 K (Hartree): -423.00029
Free energy at 298.15 K (Hartree): -423.0435
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -1851.4100837081
Atomization energy at 298.15 K (kcal/mol): -1862.982604686
Atomization enthalpy at 298.15 K (kcal/mol): -1873.650885195
Atomization free energy at 298.15 K (kcal/mol): -1723.106456023