Molecule SMILES: CC1CCC(C1)C1CO1
Rotational constants A, B, C (GHz): 3.83575, 0.8969, 0.77472
Dipole moment mu (Debye): 1.8251
Isotropic polarizability alpha (Bohr^3): 85.98
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.341
Electronic spatial extent r2 (Bohr^2): 1538.9422
Zero-point vibrational energy (Hartree): 0.206627
Internal energy at 0 K (Hartree): -388.29008
Internal energy at 298.15 K (Hartree): -388.280891
Enthalpy at 298.15 K (Hartree): -388.279947
Free energy at 298.15 K (Hartree): -388.325249
Heat capacity at 298.15 K (cal/mol K): 34.719
Atomization energy at 0 K (kcal/mol): -2163.3391600271
Atomization energy at 298.15 K (kcal/mol): -2178.0147130101
Atomization enthalpy at 298.15 K (kcal/mol): -2191.055605048
Atomization free energy at 298.15 K (kcal/mol): -2009.4112023271