Molecule SMILES: CC1COC2COC2C1
Rotational constants A, B, C (GHz): 2.53905, 1.60437, 1.37945
Dipole moment mu (Debye): 1.7622
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1054.9482
Zero-point vibrational energy (Hartree): 0.184281
Internal energy at 0 K (Hartree): -424.215577
Internal energy at 298.15 K (Hartree): -424.207506
Enthalpy at 298.15 K (Hartree): -424.206562
Free energy at 298.15 K (Hartree): -424.247955
Heat capacity at 298.15 K (cal/mol K): 31.699
Atomization energy at 0 K (kcal/mol): -1980.2546241511
Atomization energy at 298.15 K (kcal/mol): -1993.8539991991
Atomization enthalpy at 298.15 K (kcal/mol): -2005.708899227
Atomization free energy at 298.15 K (kcal/mol): -1837.690226932