Molecule SMILES: CC1C2OCOC12CO
Rotational constants A, B, C (GHz): 2.52035, 1.5024, 1.20305
Dipole moment mu (Debye): 0.8138
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1102.2515
Zero-point vibrational energy (Hartree): 0.158615
Internal energy at 0 K (Hartree): -460.135022
Internal energy at 298.15 K (Hartree): -460.126102
Enthalpy at 298.15 K (Hartree): -460.125158
Free energy at 298.15 K (Hartree): -460.16882
Heat capacity at 298.15 K (cal/mol K): 32.792
Atomization energy at 0 K (kcal/mol): -1793.3724038071
Atomization energy at 298.15 K (kcal/mol): -1804.661290717
Atomization enthalpy at 298.15 K (kcal/mol): -1815.330198735
Atomization free energy at 298.15 K (kcal/mol): -1664.8140074681