Molecule SMILES: C1CC2CCC1O2
Rotational constants A, B, C (GHz): 3.92969, 3.29082, 2.83611
Dipole moment mu (Debye): 1.4252
Isotropic polarizability alpha (Bohr^3): 61.78
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 603.2163
Zero-point vibrational energy (Hartree): 0.15266
Internal energy at 0 K (Hartree): -309.738888
Internal energy at 298.15 K (Hartree): -309.73343
Enthalpy at 298.15 K (Hartree): -309.732485
Free energy at 298.15 K (Hartree): -309.767907
Heat capacity at 298.15 K (cal/mol K): 22.298
Atomization energy at 0 K (kcal/mol): -1625.842561023
Atomization energy at 298.15 K (kcal/mol): -1637.526778603
Atomization enthalpy at 298.15 K (kcal/mol): -1647.01032212
Atomization free energy at 298.15 K (kcal/mol): -1513.051583327