Molecule SMILES: CC1(O)C2OC2C11CO1
Rotational constants A, B, C (GHz): 2.15788, 1.8784, 1.43737
Dipole moment mu (Debye): 1.7111
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 977.1053
Zero-point vibrational energy (Hartree): 0.132904
Internal energy at 0 K (Hartree): -458.88615
Internal energy at 298.15 K (Hartree): -458.877775
Enthalpy at 298.15 K (Hartree): -458.876831
Free energy at 298.15 K (Hartree): -458.918619
Heat capacity at 298.15 K (cal/mol K): 32.22
Atomization energy at 0 K (kcal/mol): -1637.5456038731
Atomization energy at 298.15 K (kcal/mol): -1647.3993777
Atomization enthalpy at 298.15 K (kcal/mol): -1656.882293708
Atomization free energy at 298.15 K (kcal/mol): -1521.524209845