Molecule SMILES: CCC1C2OCCOC12
Rotational constants A, B, C (GHz): 2.72759, 1.28452, 1.18075
Dipole moment mu (Debye): 0.8039
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1188.9645
Zero-point vibrational energy (Hartree): 0.183244
Internal energy at 0 K (Hartree): -424.198655
Internal energy at 298.15 K (Hartree): -424.189872
Enthalpy at 298.15 K (Hartree): -424.188928
Free energy at 298.15 K (Hartree): -424.232999
Heat capacity at 298.15 K (cal/mol K): 32.872
Atomization energy at 0 K (kcal/mol): -1969.635916853
Atomization energy at 298.15 K (kcal/mol): -1982.788505493
Atomization enthalpy at 298.15 K (kcal/mol): -1994.643405521
Atomization free energy at 298.15 K (kcal/mol): -1828.305202328