Molecule SMILES: CCC1C2OCCC12C
Rotational constants A, B, C (GHz): 2.28748, 1.37609, 1.08875
Dipole moment mu (Debye): 1.4798
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1269.4256
Zero-point vibrational energy (Hartree): 0.205886
Internal energy at 0 K (Hartree): -388.288466
Internal energy at 298.15 K (Hartree): -388.27899
Enthalpy at 298.15 K (Hartree): -388.278046
Free energy at 298.15 K (Hartree): -388.322943
Heat capacity at 298.15 K (cal/mol K): 35.804
Atomization energy at 0 K (kcal/mol): -2162.3263605011
Atomization energy at 298.15 K (kcal/mol): -2176.8218184011
Atomization enthalpy at 298.15 K (kcal/mol): -2189.862710439
Atomization free energy at 298.15 K (kcal/mol): -2007.9641665731