Molecule SMILES: C1CCC2(C1)CO2
Rotational constants A, B, C (GHz): 5.29735, 2.24135, 1.87767
Dipole moment mu (Debye): 1.809
Isotropic polarizability alpha (Bohr^3): 63.41
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 729.4682
Zero-point vibrational energy (Hartree): 0.149795
Internal energy at 0 K (Hartree): -309.716743
Internal energy at 298.15 K (Hartree): -309.710295
Enthalpy at 298.15 K (Hartree): -309.709351
Free energy at 298.15 K (Hartree): -309.747471
Heat capacity at 298.15 K (cal/mol K): 24.757
Atomization energy at 0 K (kcal/mol): -1611.946374218
Atomization energy at 298.15 K (kcal/mol): -1623.009357888
Atomization enthalpy at 298.15 K (kcal/mol): -1632.493528914
Atomization free energy at 298.15 K (kcal/mol): -1500.227809403