Molecule SMILES: CCC1(CC1)C1CCO1
Rotational constants A, B, C (GHz): 3.18486, 1.11187, 0.95329
Dipole moment mu (Debye): 1.7065
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1349.2271
Zero-point vibrational energy (Hartree): 0.205486
Internal energy at 0 K (Hartree): -388.263085
Internal energy at 298.15 K (Hartree): -388.253524
Enthalpy at 298.15 K (Hartree): -388.252579
Free energy at 298.15 K (Hartree): -388.29818
Heat capacity at 298.15 K (cal/mol K): 35.795
Atomization energy at 0 K (kcal/mol): -2146.3995545721
Atomization energy at 298.15 K (kcal/mol): -2160.8416742071
Atomization enthalpy at 298.15 K (kcal/mol): -2173.881938736
Atomization free energy at 298.15 K (kcal/mol): -1992.4251612061