Molecule SMILES: CCC12CCC1(O)CO2
Rotational constants A, B, C (GHz): 2.47686, 1.33786, 1.30738
Dipole moment mu (Debye): 2.1747
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1149.9033
Zero-point vibrational energy (Hartree): 0.180784
Internal energy at 0 K (Hartree): -424.200205
Internal energy at 298.15 K (Hartree): -424.190685
Enthalpy at 298.15 K (Hartree): -424.18974
Free energy at 298.15 K (Hartree): -424.234638
Heat capacity at 298.15 K (cal/mol K): 35.474
Atomization energy at 0 K (kcal/mol): -1970.6085558031
Atomization energy at 298.15 K (kcal/mol): -1983.2986703101
Atomization enthalpy at 298.15 K (kcal/mol): -1995.152942829
Atomization free energy at 298.15 K (kcal/mol): -1829.3336895791