Molecule SMILES: COC1CC=C(C)C1
Rotational constants A, B, C (GHz): 5.4296, 1.17311, 1.00966
Dipole moment mu (Debye): 0.8417
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1209.9123
Zero-point vibrational energy (Hartree): 0.17653
Internal energy at 0 K (Hartree): -349.016152
Internal energy at 298.15 K (Hartree): -349.00748
Enthalpy at 298.15 K (Hartree): -349.006536
Free energy at 298.15 K (Hartree): -349.049529
Heat capacity at 298.15 K (cal/mol K): 31.786
Atomization energy at 0 K (kcal/mol): -1895.637545537
Atomization energy at 298.15 K (kcal/mol): -1907.971234932
Atomization enthalpy at 298.15 K (kcal/mol): -1919.233766464
Atomization free energy at 298.15 K (kcal/mol): -1763.083171886