Molecule SMILES: OCC1(C=O)C2CCC12
Rotational constants A, B, C (GHz): 2.83567, 1.33911, 1.08875
Dipole moment mu (Debye): 3.5571
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1153.4745
Zero-point vibrational energy (Hartree): 0.159373
Internal energy at 0 K (Hartree): -423.002151
Internal energy at 298.15 K (Hartree): -422.993749
Enthalpy at 298.15 K (Hartree): -422.992805
Free energy at 298.15 K (Hartree): -423.035145
Heat capacity at 298.15 K (cal/mol K): 32.16
Atomization energy at 0 K (kcal/mol): -1846.6705082311
Atomization energy at 298.15 K (kcal/mol): -1858.285072312
Atomization enthalpy at 298.15 K (kcal/mol): -1868.95398033
Atomization free energy at 298.15 K (kcal/mol): -1717.863618328