Molecule SMILES: OCC12CCC1CC2=O
Rotational constants A, B, C (GHz): 2.3222, 1.64141, 1.19184
Dipole moment mu (Debye): 3.2875
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1091.1751
Zero-point vibrational energy (Hartree): 0.159037
Internal energy at 0 K (Hartree): -423.017009
Internal energy at 298.15 K (Hartree): -423.008494
Enthalpy at 298.15 K (Hartree): -423.00755
Free energy at 298.15 K (Hartree): -423.050501
Heat capacity at 298.15 K (cal/mol K): 32.178
Atomization energy at 0 K (kcal/mol): -1855.994036953
Atomization energy at 298.15 K (kcal/mol): -1867.5376925171
Atomization enthalpy at 298.15 K (kcal/mol): -1878.206600535
Atomization free energy at 298.15 K (kcal/mol): -1727.499646532