Molecule SMILES: C1OC1C1CC11CCC1
Rotational constants A, B, C (GHz): 3.65174, 0.97313, 0.89502
Dipole moment mu (Debye): 1.7149
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1390.8699
Zero-point vibrational energy (Hartree): 0.182332
Internal energy at 0 K (Hartree): -387.040457
Internal energy at 298.15 K (Hartree): -387.031742
Enthalpy at 298.15 K (Hartree): -387.030798
Free energy at 298.15 K (Hartree): -387.074712
Heat capacity at 298.15 K (cal/mol K): 32.923
Atomization energy at 0 K (kcal/mol): -2007.0411008341
Atomization energy at 298.15 K (kcal/mol): -2020.2369875951
Atomization enthalpy at 298.15 K (kcal/mol): -2032.091887623
Atomization free energy at 298.15 K (kcal/mol): -1865.91056168