Molecule SMILES: O=C1CCOC1C1CC1
Rotational constants A, B, C (GHz): 2.7764, 1.34612, 0.99136
Dipole moment mu (Debye): 1.6639
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1215.7378
Zero-point vibrational energy (Hartree): 0.159327
Internal energy at 0 K (Hartree): -423.032788
Internal energy at 298.15 K (Hartree): -423.024368
Enthalpy at 298.15 K (Hartree): -423.023423
Free energy at 298.15 K (Hartree): -423.066757
Heat capacity at 298.15 K (cal/mol K): 31.333
Atomization energy at 0 K (kcal/mol): -1865.895501464
Atomization energy at 298.15 K (kcal/mol): -1877.498770383
Atomization enthalpy at 298.15 K (kcal/mol): -1888.167050892
Atomization free energy at 298.15 K (kcal/mol): -1737.700432836