Molecule SMILES: COC12CC1CC21CO1
Rotational constants A, B, C (GHz): 2.14699, 1.83897, 1.28852
Dipole moment mu (Debye): 1.0615
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1057.6025
Zero-point vibrational energy (Hartree): 0.157922
Internal energy at 0 K (Hartree): -422.958219
Internal energy at 298.15 K (Hartree): -422.949741
Enthalpy at 298.15 K (Hartree): -422.948797
Free energy at 298.15 K (Hartree): -422.991157
Heat capacity at 298.15 K (cal/mol K): 32.346
Atomization energy at 0 K (kcal/mol): -1819.1027828431
Atomization energy at 298.15 K (kcal/mol): -1830.6696562401
Atomization enthalpy at 298.15 K (kcal/mol): -1841.338564258
Atomization free energy at 298.15 K (kcal/mol): -1690.260752436