Molecule SMILES: C1CC2CCC1C1OC21
Rotational constants A, B, C (GHz): 2.37612, 1.89795, 1.86297
Dipole moment mu (Debye): 1.7858
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 926.145
Zero-point vibrational energy (Hartree): 0.187557
Internal energy at 0 K (Hartree): -387.099468
Internal energy at 298.15 K (Hartree): -387.092676
Enthalpy at 298.15 K (Hartree): -387.091731
Free energy at 298.15 K (Hartree): -387.130198
Heat capacity at 298.15 K (cal/mol K): 29.02
Atomization energy at 0 K (kcal/mol): -2044.0710344331
Atomization energy at 298.15 K (kcal/mol): -2058.4736210011
Atomization enthalpy at 298.15 K (kcal/mol): -2070.32789352
Atomization free energy at 298.15 K (kcal/mol): -1900.7285260541