Molecule SMILES: CC12CCC1(O)CO2
Rotational constants A, B, C (GHz): 2.55418, 2.15776, 2.05936
Dipole moment mu (Debye): 2.23
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 825.5133
Zero-point vibrational energy (Hartree): 0.152142
Internal energy at 0 K (Hartree): -384.912168
Internal energy at 298.15 K (Hartree): -384.903968
Enthalpy at 298.15 K (Hartree): -384.903024
Free energy at 298.15 K (Hartree): -384.944574
Heat capacity at 298.15 K (cal/mol K): 30.674
Atomization energy at 0 K (kcal/mol): -1694.0534168321
Atomization energy at 298.15 K (kcal/mol): -1704.9055574781
Atomization enthalpy at 298.15 K (kcal/mol): -1714.982097
Atomization free energy at 298.15 K (kcal/mol): -1574.004670042