Molecule SMILES: C1C2OC(C12)C1CCC1
Rotational constants A, B, C (GHz): 4.51911, 1.03936, 1.01377
Dipole moment mu (Debye): 1.5554
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1275.0362
Zero-point vibrational energy (Hartree): 0.183521
Internal energy at 0 K (Hartree): -387.034717
Internal energy at 298.15 K (Hartree): -387.026727
Enthalpy at 298.15 K (Hartree): -387.025783
Free energy at 298.15 K (Hartree): -387.067546
Heat capacity at 298.15 K (cal/mol K): 31.376
Atomization energy at 0 K (kcal/mol): -2003.4391991741
Atomization energy at 298.15 K (kcal/mol): -2017.09002996
Atomization enthalpy at 298.15 K (kcal/mol): -2028.944929988
Atomization free energy at 298.15 K (kcal/mol): -1861.413832186