Molecule SMILES: OC1(CC=O)C2CCC12
Rotational constants A, B, C (GHz): 3.76072, 0.98897, 0.94831
Dipole moment mu (Debye): 2.0087
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1301.467
Zero-point vibrational energy (Hartree): 0.157352
Internal energy at 0 K (Hartree): -422.999497
Internal energy at 298.15 K (Hartree): -422.990475
Enthalpy at 298.15 K (Hartree): -422.989531
Free energy at 298.15 K (Hartree): -423.033909
Heat capacity at 298.15 K (cal/mol K): 33.331
Atomization energy at 0 K (kcal/mol): -1845.0050993451
Atomization energy at 298.15 K (kcal/mol): -1856.2306078461
Atomization enthalpy at 298.15 K (kcal/mol): -1866.899515864
Atomization free energy at 298.15 K (kcal/mol): -1717.0880172041