Molecule SMILES: CCC1(CCO)CC1O
Rotational constants A, B, C (GHz): 2.39703, 0.97098, 0.79146
Dipole moment mu (Debye): 1.331
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1529.1172
Zero-point vibrational energy (Hartree): 0.203491
Internal energy at 0 K (Hartree): -425.404968
Internal energy at 298.15 K (Hartree): -425.394074
Enthalpy at 298.15 K (Hartree): -425.39313
Free energy at 298.15 K (Hartree): -425.441172
Heat capacity at 298.15 K (cal/mol K): 39.9
Atomization energy at 0 K (kcal/mol): -2098.7565612561
Atomization energy at 298.15 K (kcal/mol): -2112.3615838851
Atomization enthalpy at 298.15 K (kcal/mol): -2125.402475923
Atomization free energy at 298.15 K (kcal/mol): -1945.2220516991