Molecule SMILES: COC1OC2CC2C1C
Rotational constants A, B, C (GHz): 2.27077, 1.66052, 1.22886
Dipole moment mu (Debye): 0.5195
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1121.6682
Zero-point vibrational energy (Hartree): 0.182657
Internal energy at 0 K (Hartree): -424.215228
Internal energy at 298.15 K (Hartree): -424.206428
Enthalpy at 298.15 K (Hartree): -424.205484
Free energy at 298.15 K (Hartree): -424.248466
Heat capacity at 298.15 K (cal/mol K): 33.706
Atomization energy at 0 K (kcal/mol): -1980.0356235101
Atomization energy at 298.15 K (kcal/mol): -1993.177544497
Atomization enthalpy at 298.15 K (kcal/mol): -2005.032444525
Atomization free energy at 298.15 K (kcal/mol): -1838.010884031