Molecule SMILES: CC1(O)C2C3CC3C12O
Rotational constants A, B, C (GHz): 2.48789, 1.71667, 1.30162
Dipole moment mu (Debye): 2.2058
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1034.0092
Zero-point vibrational energy (Hartree): 0.157043
Internal energy at 0 K (Hartree): -422.935978
Internal energy at 298.15 K (Hartree): -422.92731
Enthalpy at 298.15 K (Hartree): -422.926366
Free energy at 298.15 K (Hartree): -422.96868
Heat capacity at 298.15 K (cal/mol K): 34.626
Atomization energy at 0 K (kcal/mol): -1805.146355174
Atomization energy at 298.15 K (kcal/mol): -1816.5940018611
Atomization enthalpy at 298.15 K (kcal/mol): -1827.262909879
Atomization free energy at 298.15 K (kcal/mol): -1676.156232643