Molecule SMILES: CCC1C(O)C1C(C)O
Rotational constants A, B, C (GHz): 2.48877, 1.04825, 0.87815
Dipole moment mu (Debye): 2.5723
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1460.3486
Zero-point vibrational energy (Hartree): 0.204184
Internal energy at 0 K (Hartree): -425.413929
Internal energy at 298.15 K (Hartree): -425.403404
Enthalpy at 298.15 K (Hartree): -425.40246
Free energy at 298.15 K (Hartree): -425.449724
Heat capacity at 298.15 K (cal/mol K): 39.308
Atomization energy at 0 K (kcal/mol): -2104.3796694051
Atomization energy at 298.15 K (kcal/mol): -2118.2162428551
Atomization enthalpy at 298.15 K (kcal/mol): -2131.2571348931
Atomization free energy at 298.15 K (kcal/mol): -1950.588508667