Molecule SMILES: CC1(C)CCC=CC1O
Rotational constants A, B, C (GHz): 2.1163, 1.66691, 1.20468
Dipole moment mu (Debye): 1.6577
Isotropic polarizability alpha (Bohr^3): 86.08
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1156.8373
Zero-point vibrational energy (Hartree): 0.206025
Internal energy at 0 K (Hartree): -388.313852
Internal energy at 298.15 K (Hartree): -388.304537
Enthalpy at 298.15 K (Hartree): -388.303592
Free energy at 298.15 K (Hartree): -388.346847
Heat capacity at 298.15 K (cal/mol K): 37.388
Atomization energy at 0 K (kcal/mol): -2178.2563039751
Atomization energy at 298.15 K (kcal/mol): -2192.8527908241
Atomization enthalpy at 298.15 K (kcal/mol): -2205.893055353
Atomization free energy at 298.15 K (kcal/mol): -2022.9641417091