Molecule SMILES: CC1OC11COCC1C
Rotational constants A, B, C (GHz): 2.67068, 1.30972, 1.13167
Dipole moment mu (Debye): 1.7077
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 1199.7777
Zero-point vibrational energy (Hartree): 0.181664
Internal energy at 0 K (Hartree): -424.21923
Internal energy at 298.15 K (Hartree): -424.210057
Enthalpy at 298.15 K (Hartree): -424.209112
Free energy at 298.15 K (Hartree): -424.253158
Heat capacity at 298.15 K (cal/mol K): 34.417
Atomization energy at 0 K (kcal/mol): -1982.546914528
Atomization energy at 298.15 K (kcal/mol): -1995.454774658
Atomization enthalpy at 298.15 K (kcal/mol): -2007.309047177
Atomization free energy at 298.15 K (kcal/mol): -1840.9551562591