Molecule SMILES: CCC1(C)OCC1OC
Rotational constants A, B, C (GHz): 2.5003, 1.11262, 1.01828
Dipole moment mu (Debye): 1.9609
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1367.3569
Zero-point vibrational energy (Hartree): 0.203027
Internal energy at 0 K (Hartree): -425.407603
Internal energy at 298.15 K (Hartree): -425.396971
Enthalpy at 298.15 K (Hartree): -425.396026
Free energy at 298.15 K (Hartree): -425.443514
Heat capacity at 298.15 K (cal/mol K): 38.412
Atomization energy at 0 K (kcal/mol): -2100.4100474711
Atomization energy at 298.15 K (kcal/mol): -2114.179477458
Atomization enthalpy at 298.15 K (kcal/mol): -2127.2197419871
Atomization free energy at 298.15 K (kcal/mol): -1946.691677777