Molecule SMILES: C1CC23COC12CO3
Rotational constants A, B, C (GHz): 2.85448, 2.76218, 2.28205
Dipole moment mu (Debye): 1.352
Isotropic polarizability alpha (Bohr^3): 62.73
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 710.7354
Zero-point vibrational energy (Hartree): 0.131019
Internal energy at 0 K (Hartree): -383.643026
Internal energy at 298.15 K (Hartree): -383.636739
Enthalpy at 298.15 K (Hartree): -383.635794
Free energy at 298.15 K (Hartree): -383.6731
Heat capacity at 298.15 K (cal/mol K): 25.185
Atomization energy at 0 K (kcal/mol): -1525.5070094681
Atomization energy at 298.15 K (kcal/mol): -1535.782469343
Atomization enthalpy at 298.15 K (kcal/mol): -1544.672389346
Atomization free energy at 298.15 K (kcal/mol): -1417.365873462