Molecule SMILES: CC1=CCC2CCOC12
Rotational constants A, B, C (GHz): 2.52925, 1.71069, 1.20513
Dipole moment mu (Debye): 1.2859
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1101.7219
Zero-point vibrational energy (Hartree): 0.185071
Internal energy at 0 K (Hartree): -387.121951
Internal energy at 298.15 K (Hartree): -387.113903
Enthalpy at 298.15 K (Hartree): -387.112959
Free energy at 298.15 K (Hartree): -387.154666
Heat capacity at 298.15 K (cal/mol K): 31.448
Atomization energy at 0 K (kcal/mol): -2058.1793192801
Atomization energy at 298.15 K (kcal/mol): -2071.7937545441
Atomization enthalpy at 298.15 K (kcal/mol): -2083.648654572
Atomization free energy at 298.15 K (kcal/mol): -1916.0824162661