Molecule SMILES: OC1CC=CC2OCC12
Rotational constants A, B, C (GHz): 2.55029, 1.82794, 1.36365
Dipole moment mu (Debye): 2.2393
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 990.6212
Zero-point vibrational energy (Hartree): 0.161412
Internal energy at 0 K (Hartree): -423.01539
Internal energy at 298.15 K (Hartree): -423.007779
Enthalpy at 298.15 K (Hartree): -423.006835
Free energy at 298.15 K (Hartree): -423.047463
Heat capacity at 298.15 K (cal/mol K): 30.243
Atomization energy at 0 K (kcal/mol): -1854.9780998821
Atomization energy at 298.15 K (kcal/mol): -1867.0890235821
Atomization enthalpy at 298.15 K (kcal/mol): -1877.7579316
Atomization free energy at 298.15 K (kcal/mol): -1725.5932741901