Molecule SMILES: COCC1CCC1(C)C
Rotational constants A, B, C (GHz): 2.84893, 0.89489, 0.82369
Dipole moment mu (Debye): 0.9805
Isotropic polarizability alpha (Bohr^3): 90.04
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1589.2054
Zero-point vibrational energy (Hartree): 0.227042
Internal energy at 0 K (Hartree): -389.47867
Internal energy at 298.15 K (Hartree): -389.467938
Enthalpy at 298.15 K (Hartree): -389.466994
Free energy at 298.15 K (Hartree): -389.514456
Heat capacity at 298.15 K (cal/mol K): 39.772
Atomization energy at 0 K (kcal/mol): -2281.3384624231
Atomization energy at 298.15 K (kcal/mol): -2296.8228745071
Atomization enthalpy at 298.15 K (kcal/mol): -2311.049758555
Atomization free energy at 298.15 K (kcal/mol): -2114.4267160041