Molecule SMILES: O=C1OCC1CC1CC1
Rotational constants A, B, C (GHz): 3.60008, 0.92936, 0.81362
Dipole moment mu (Debye): 3.8283
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1432.7935
Zero-point vibrational energy (Hartree): 0.159636
Internal energy at 0 K (Hartree): -423.039723
Internal energy at 298.15 K (Hartree): -423.031164
Enthalpy at 298.15 K (Hartree): -423.03022
Free energy at 298.15 K (Hartree): -423.073993
Heat capacity at 298.15 K (cal/mol K): 31.368
Atomization energy at 0 K (kcal/mol): -1870.247276379
Atomization energy at 298.15 K (kcal/mol): -1881.763321547
Atomization enthalpy at 298.15 K (kcal/mol): -1892.432229565
Atomization free energy at 298.15 K (kcal/mol): -1742.24108796