Molecule SMILES: CC1(CC1)C(C)(C)OC
Rotational constants A, B, C (GHz): 2.37695, 1.25876, 1.16014
Dipole moment mu (Debye): 1.0803
Isotropic polarizability alpha (Bohr^3): 88.6
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1282.3284
Zero-point vibrational energy (Hartree): 0.225658
Internal energy at 0 K (Hartree): -389.473697
Internal energy at 298.15 K (Hartree): -389.462585
Enthalpy at 298.15 K (Hartree): -389.461641
Free energy at 298.15 K (Hartree): -389.510106
Heat capacity at 298.15 K (cal/mol K): 41.971
Atomization energy at 0 K (kcal/mol): -2278.2178601661
Atomization energy at 298.15 K (kcal/mol): -2293.4638188301
Atomization enthalpy at 298.15 K (kcal/mol): -2307.690702878
Atomization free energy at 298.15 K (kcal/mol): -2111.697051854