Molecule SMILES: CCC1C(C)C1CCO
Rotational constants A, B, C (GHz): 2.79735, 0.76739, 0.71008
Dipole moment mu (Debye): 1.3296
Isotropic polarizability alpha (Bohr^3): 89.71
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1760.2045
Zero-point vibrational energy (Hartree): 0.227329
Internal energy at 0 K (Hartree): -389.479405
Internal energy at 298.15 K (Hartree): -389.46807
Enthalpy at 298.15 K (Hartree): -389.467126
Free energy at 298.15 K (Hartree): -389.5165
Heat capacity at 298.15 K (cal/mol K): 40.841
Atomization energy at 0 K (kcal/mol): -2281.7996815381
Atomization energy at 298.15 K (kcal/mol): -2296.9057056951
Atomization enthalpy at 298.15 K (kcal/mol): -2311.132589743
Atomization free energy at 298.15 K (kcal/mol): -2115.7093444001