Molecule SMILES: COC1CCC(O)C=C1
Rotational constants A, B, C (GHz): 3.57822, 0.98412, 0.88051
Dipole moment mu (Debye): 2.0164
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1392.6901
Zero-point vibrational energy (Hartree): 0.182806
Internal energy at 0 K (Hartree): -424.226684
Internal energy at 298.15 K (Hartree): -424.217457
Enthalpy at 298.15 K (Hartree): -424.216513
Free energy at 298.15 K (Hartree): -424.260833
Heat capacity at 298.15 K (cal/mol K): 34.768
Atomization energy at 0 K (kcal/mol): -1987.224366614
Atomization energy at 298.15 K (kcal/mol): -2000.0983412581
Atomization enthalpy at 298.15 K (kcal/mol): -2011.953241286
Atomization free energy at 298.15 K (kcal/mol): -1845.771287834