Molecule SMILES: COCC1(C)CC1C
Rotational constants A, B, C (GHz): 3.15773, 1.26203, 1.06576
Dipole moment mu (Debye): 1.0138
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1238.2955
Zero-point vibrational energy (Hartree): 0.19798
Internal energy at 0 K (Hartree): -350.188275
Internal energy at 298.15 K (Hartree): -350.178336
Enthalpy at 298.15 K (Hartree): -350.177392
Free energy at 298.15 K (Hartree): -350.222903
Heat capacity at 298.15 K (cal/mol K): 35.872
Atomization energy at 0 K (kcal/mol): -2003.30365723
Atomization energy at 298.15 K (kcal/mol): -2016.61939821
Atomization enthalpy at 298.15 K (kcal/mol): -2029.067921752
Atomization free energy at 298.15 K (kcal/mol): -1858.163335566