Molecule SMILES: CCC1CC(C)=CCO1
Rotational constants A, B, C (GHz): 3.24201, 1.02926, 0.81972
Dipole moment mu (Debye): 1.2029
Isotropic polarizability alpha (Bohr^3): 89.0
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1489.1751
Zero-point vibrational energy (Hartree): 0.205532
Internal energy at 0 K (Hartree): -388.315352
Internal energy at 298.15 K (Hartree): -388.305714
Enthalpy at 298.15 K (Hartree): -388.30477
Free energy at 298.15 K (Hartree): -388.349674
Heat capacity at 298.15 K (cal/mol K): 36.445
Atomization energy at 0 K (kcal/mol): -2179.1975674751
Atomization energy at 298.15 K (kcal/mol): -2193.5913689171
Atomization enthalpy at 298.15 K (kcal/mol): -2206.632260955
Atomization free energy at 298.15 K (kcal/mol): -2024.7381096521