Molecule SMILES: O=C1CC2C3OCC1C23
Rotational constants A, B, C (GHz): 2.91515, 1.84448, 1.48571
Dipole moment mu (Debye): 2.6916
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 908.4432
Zero-point vibrational energy (Hartree): 0.138382
Internal energy at 0 K (Hartree): -421.841682
Internal energy at 298.15 K (Hartree): -421.835079
Enthalpy at 298.15 K (Hartree): -421.834135
Free energy at 298.15 K (Hartree): -421.872788
Heat capacity at 298.15 K (cal/mol K): 26.73
Atomization energy at 0 K (kcal/mol): -1746.317386424
Atomization energy at 298.15 K (kcal/mol): -1757.2837337081
Atomization enthalpy at 298.15 K (kcal/mol): -1766.766649716
Atomization free energy at 298.15 K (kcal/mol): -1629.6967213011