Molecule SMILES: CCC1C(C)OC1CO
Rotational constants A, B, C (GHz): 2.37215, 1.1038, 0.89387
Dipole moment mu (Debye): 2.8193
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1424.6737
Zero-point vibrational energy (Hartree): 0.204682
Internal energy at 0 K (Hartree): -425.413522
Internal energy at 298.15 K (Hartree): -425.403218
Enthalpy at 298.15 K (Hartree): -425.402274
Free energy at 298.15 K (Hartree): -425.449153
Heat capacity at 298.15 K (cal/mol K): 37.844
Atomization energy at 0 K (kcal/mol): -2104.1242732421
Atomization energy at 298.15 K (kcal/mol): -2118.099526181
Atomization enthalpy at 298.15 K (kcal/mol): -2131.140418219
Atomization free energy at 298.15 K (kcal/mol): -1950.2302010281