Molecule SMILES: CCC1(CC)OCC1O
Rotational constants A, B, C (GHz): 1.97467, 1.49355, 1.06776
Dipole moment mu (Debye): 2.2468
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1266.2953
Zero-point vibrational energy (Hartree): 0.203456
Internal energy at 0 K (Hartree): -425.414908
Internal energy at 298.15 K (Hartree): -425.404302
Enthalpy at 298.15 K (Hartree): -425.403358
Free energy at 298.15 K (Hartree): -425.45058
Heat capacity at 298.15 K (cal/mol K): 38.936
Atomization energy at 0 K (kcal/mol): -2104.9940007161
Atomization energy at 298.15 K (kcal/mol): -2118.779745937
Atomization enthalpy at 298.15 K (kcal/mol): -2131.8206379751
Atomization free energy at 298.15 K (kcal/mol): -1951.1256563711