Molecule SMILES: OC1CC2C3CC2(O)C13
Rotational constants A, B, C (GHz): 2.68498, 1.74284, 1.44999
Dipole moment mu (Debye): 2.8723
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 970.7184
Zero-point vibrational energy (Hartree): 0.160982
Internal energy at 0 K (Hartree): -422.991737
Internal energy at 298.15 K (Hartree): -422.984336
Enthalpy at 298.15 K (Hartree): -422.983392
Free energy at 298.15 K (Hartree): -423.023141
Heat capacity at 298.15 K (cal/mol K): 30.69
Atomization energy at 0 K (kcal/mol): -1840.1356295051
Atomization energy at 298.15 K (kcal/mol): -1852.378330095
Atomization enthalpy at 298.15 K (kcal/mol): -1863.047238113
Atomization free energy at 298.15 K (kcal/mol): -1710.3310002921