Molecule SMILES: CCC1CC(C)C(O)C1
Rotational constants A, B, C (GHz): 2.99264, 1.0058, 0.90558
Dipole moment mu (Debye): 1.2866
Isotropic polarizability alpha (Bohr^3): 88.62
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1465.0567
Zero-point vibrational energy (Hartree): 0.22915
Internal energy at 0 K (Hartree): -389.5167
Internal energy at 298.15 K (Hartree): -389.506466
Enthalpy at 298.15 K (Hartree): -389.505522
Free energy at 298.15 K (Hartree): -389.551865
Heat capacity at 298.15 K (cal/mol K): 39.008
Atomization energy at 0 K (kcal/mol): -2305.2026296931
Atomization energy at 298.15 K (kcal/mol): -2320.9995412591
Atomization enthalpy at 298.15 K (kcal/mol): -2335.226425307
Atomization free energy at 298.15 K (kcal/mol): -2137.9012001851