Molecule SMILES: C1OC2C3CCC12CO3
Rotational constants A, B, C (GHz): 2.78457, 1.86918, 1.67741
Dipole moment mu (Debye): 2.5917
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 904.4014
Zero-point vibrational energy (Hartree): 0.162705
Internal energy at 0 K (Hartree): -422.974959
Internal energy at 298.15 K (Hartree): -422.968435
Enthalpy at 298.15 K (Hartree): -422.967491
Free energy at 298.15 K (Hartree): -423.005483
Heat capacity at 298.15 K (cal/mol K): 27.607
Atomization energy at 0 K (kcal/mol): -1829.6072835031
Atomization energy at 298.15 K (kcal/mol): -1842.4003094861
Atomization enthalpy at 298.15 K (kcal/mol): -1853.069217504
Atomization free energy at 298.15 K (kcal/mol): -1699.2504463701