Molecule SMILES: C1C2C3C4OC4CC1C23
Rotational constants A, B, C (GHz): 2.81201, 1.97796, 1.64441
Dipole moment mu (Debye): 1.8999
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 897.9248
Zero-point vibrational energy (Hartree): 0.162964
Internal energy at 0 K (Hartree): -385.853293
Internal energy at 298.15 K (Hartree): -385.846937
Enthalpy at 298.15 K (Hartree): -385.845992
Free energy at 298.15 K (Hartree): -385.883574
Heat capacity at 298.15 K (cal/mol K): 27.439
Atomization energy at 0 K (kcal/mol): -1889.9366262721
Atomization energy at 298.15 K (kcal/mol): -1902.8357012761
Atomization enthalpy at 298.15 K (kcal/mol): -1913.503981785
Atomization free energy at 298.15 K (kcal/mol): -1759.6833281241