Molecule SMILES: CC1(CC2(C1)CC2)OC
Rotational constants A, B, C (GHz): 3.53671, 1.02023, 0.95666
Dipole moment mu (Debye): 1.0401
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1372.1678
Zero-point vibrational energy (Hartree): 0.203827
Internal energy at 0 K (Hartree): -388.261622
Internal energy at 298.15 K (Hartree): -388.251903
Enthalpy at 298.15 K (Hartree): -388.250958
Free energy at 298.15 K (Hartree): -388.295916
Heat capacity at 298.15 K (cal/mol K): 37.407
Atomization energy at 0 K (kcal/mol): -2145.481508905
Atomization energy at 298.15 K (kcal/mol): -2159.8244821181
Atomization enthalpy at 298.15 K (kcal/mol): -2172.864746647
Atomization free energy at 298.15 K (kcal/mol): -1991.00448083