Molecule SMILES: C1OC1C1CC2CCC12
Rotational constants A, B, C (GHz): 3.85221, 1.05923, 0.94759
Dipole moment mu (Debye): 1.7475
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1304.7197
Zero-point vibrational energy (Hartree): 0.183593
Internal energy at 0 K (Hartree): -387.036749
Internal energy at 298.15 K (Hartree): -387.02862
Enthalpy at 298.15 K (Hartree): -387.027676
Free energy at 298.15 K (Hartree): -387.070278
Heat capacity at 298.15 K (cal/mol K): 31.394
Atomization energy at 0 K (kcal/mol): -2004.714297462
Atomization energy at 298.15 K (kcal/mol): -2018.277904497
Atomization enthalpy at 298.15 K (kcal/mol): -2030.132804525
Atomization free energy at 298.15 K (kcal/mol): -1863.128186774