Molecule SMILES: CC1C2OCOCC12C
Rotational constants A, B, C (GHz): 2.10565, 1.69589, 1.42397
Dipole moment mu (Debye): 1.8034
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1072.96
Zero-point vibrational energy (Hartree): 0.183125
Internal energy at 0 K (Hartree): -424.216347
Internal energy at 298.15 K (Hartree): -424.207631
Enthalpy at 298.15 K (Hartree): -424.206687
Free energy at 298.15 K (Hartree): -424.249146
Heat capacity at 298.15 K (cal/mol K): 33.702
Atomization energy at 0 K (kcal/mol): -1980.737806081
Atomization energy at 298.15 K (kcal/mol): -1993.932437824
Atomization enthalpy at 298.15 K (kcal/mol): -2005.787337852
Atomization free energy at 298.15 K (kcal/mol): -1838.437590151