Molecule SMILES: O=C1OCC2C3CC1C23
Rotational constants A, B, C (GHz): 3.03054, 1.77031, 1.3769
Dipole moment mu (Debye): 4.6977
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 941.3429
Zero-point vibrational energy (Hartree): 0.13892
Internal energy at 0 K (Hartree): -421.835595
Internal energy at 298.15 K (Hartree): -421.828876
Enthalpy at 298.15 K (Hartree): -421.827932
Free energy at 298.15 K (Hartree): -421.866753
Heat capacity at 298.15 K (cal/mol K): 26.861
Atomization energy at 0 K (kcal/mol): -1742.4977391411
Atomization energy at 298.15 K (kcal/mol): -1753.391295381
Atomization enthalpy at 298.15 K (kcal/mol): -1762.874211389
Atomization free energy at 298.15 K (kcal/mol): -1625.909704486