Molecule SMILES: CC1(O)COC2CC2C1
Rotational constants A, B, C (GHz): 2.88517, 1.42779, 1.26959
Dipole moment mu (Debye): 1.6009
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1098.5518
Zero-point vibrational energy (Hartree): 0.182987
Internal energy at 0 K (Hartree): -424.217302
Internal energy at 298.15 K (Hartree): -424.208817
Enthalpy at 298.15 K (Hartree): -424.207873
Free energy at 298.15 K (Hartree): -424.249719
Heat capacity at 298.15 K (cal/mol K): 34.313
Atomization energy at 0 K (kcal/mol): -1981.3370771761
Atomization energy at 298.15 K (kcal/mol): -1994.6766634981
Atomization enthalpy at 298.15 K (kcal/mol): -2006.531563526
Atomization free energy at 298.15 K (kcal/mol): -1838.7971528081