Molecule SMILES: CC1CC2(C1)COC2
Rotational constants A, B, C (GHz): 5.55137, 1.18985, 1.18526
Dipole moment mu (Debye): 2.0283
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1108.7034
Zero-point vibrational energy (Hartree): 0.177088
Internal energy at 0 K (Hartree): -348.975562
Internal energy at 298.15 K (Hartree): -348.967512
Enthalpy at 298.15 K (Hartree): -348.966568
Free energy at 298.15 K (Hartree): -349.008498
Heat capacity at 298.15 K (cal/mol K): 30.166
Atomization energy at 0 K (kcal/mol): -1870.1669552271
Atomization energy at 298.15 K (kcal/mol): -1882.8909552201
Atomization enthalpy at 298.15 K (kcal/mol): -1894.153486752
Atomization free energy at 298.15 K (kcal/mol): -1737.335850107