Molecule SMILES: CC1OC2C3C4C3C1C24
Rotational constants A, B, C (GHz): 3.36295, 1.77832, 1.59466
Dipole moment mu (Debye): 1.5233
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 914.4277
Zero-point vibrational energy (Hartree): 0.161615
Internal energy at 0 K (Hartree): -385.848236
Internal energy at 298.15 K (Hartree): -385.841584
Enthalpy at 298.15 K (Hartree): -385.84064
Free energy at 298.15 K (Hartree): -385.878988
Heat capacity at 298.15 K (cal/mol K): 28.029
Atomization energy at 0 K (kcal/mol): -1886.763313259
Atomization energy at 298.15 K (kcal/mol): -1899.476645599
Atomization enthalpy at 298.15 K (kcal/mol): -1910.145553617
Atomization free energy at 298.15 K (kcal/mol): -1756.80557185