Molecule SMILES: OC1CC2=CCC(O)C12
Rotational constants A, B, C (GHz): 2.48506, 1.78562, 1.26708
Dipole moment mu (Debye): 1.501
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1028.4925
Zero-point vibrational energy (Hartree): 0.1604
Internal energy at 0 K (Hartree): -423.001361
Internal energy at 298.15 K (Hartree): -422.993462
Enthalpy at 298.15 K (Hartree): -422.992517
Free energy at 298.15 K (Hartree): -423.033461
Heat capacity at 298.15 K (cal/mol K): 31.634
Atomization energy at 0 K (kcal/mol): -1846.174776121
Atomization energy at 298.15 K (kcal/mol): -1858.1049772291
Atomization enthalpy at 298.15 K (kcal/mol): -1868.773257738
Atomization free energy at 298.15 K (kcal/mol): -1716.8068931721