Molecule SMILES: CC1CC(C1)C1CCO1
Rotational constants A, B, C (GHz): 4.29254, 0.89558, 0.87142
Dipole moment mu (Debye): 1.5101
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1468.4079
Zero-point vibrational energy (Hartree): 0.206277
Internal energy at 0 K (Hartree): -388.26699
Internal energy at 298.15 K (Hartree): -388.257828
Enthalpy at 298.15 K (Hartree): -388.256884
Free energy at 298.15 K (Hartree): -388.301511
Heat capacity at 298.15 K (cal/mol K): 34.437
Atomization energy at 0 K (kcal/mol): -2148.8499772171
Atomization energy at 298.15 K (kcal/mol): -2163.5424729431
Atomization enthalpy at 298.15 K (kcal/mol): -2176.583364981
Atomization free energy at 298.15 K (kcal/mol): -1994.5153936851