Molecule SMILES: CCC12OC1C1(O)CC21
Rotational constants A, B, C (GHz): 2.85125, 1.28122, 1.13919
Dipole moment mu (Debye): 0.7708
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1170.7535
Zero-point vibrational energy (Hartree): 0.156926
Internal energy at 0 K (Hartree): -422.947647
Internal energy at 298.15 K (Hartree): -422.938946
Enthalpy at 298.15 K (Hartree): -422.938002
Free energy at 298.15 K (Hartree): -422.980841
Heat capacity at 298.15 K (cal/mol K): 33.837
Atomization energy at 0 K (kcal/mol): -1812.4687576951
Atomization energy at 298.15 K (kcal/mol): -1823.895696585
Atomization enthalpy at 298.15 K (kcal/mol): -1834.564604603
Atomization free energy at 298.15 K (kcal/mol): -1683.787369592