Molecule SMILES: CCC12CCC(O1)C2O
Rotational constants A, B, C (GHz): 2.30986, 1.62292, 1.20061
Dipole moment mu (Debye): 1.3323
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1129.9648
Zero-point vibrational energy (Hartree): 0.183244
Internal energy at 0 K (Hartree): -424.214774
Internal energy at 298.15 K (Hartree): -424.206284
Enthalpy at 298.15 K (Hartree): -424.20534
Free energy at 298.15 K (Hartree): -424.247604
Heat capacity at 298.15 K (cal/mol K): 33.653
Atomization energy at 0 K (kcal/mol): -1979.750734424
Atomization energy at 298.15 K (kcal/mol): -1993.0871832011
Atomization enthalpy at 298.15 K (kcal/mol): -2004.942083229
Atomization free energy at 298.15 K (kcal/mol): -1837.4699712731