Molecule SMILES: CCC1COC(C)O1
Rotational constants A, B, C (GHz): 3.93549, 1.36343, 1.09421
Dipole moment mu (Debye): 1.0834
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.343
Electronic spatial extent r2 (Bohr^2): 1145.1286
Zero-point vibrational energy (Hartree): 0.17652
Internal energy at 0 K (Hartree): -386.157797
Internal energy at 298.15 K (Hartree): -386.148991
Enthalpy at 298.15 K (Hartree): -386.148047
Free energy at 298.15 K (Hartree): -386.191805
Heat capacity at 298.15 K (cal/mol K): 31.621
Atomization energy at 0 K (kcal/mol): -1847.8452050791
Atomization energy at 298.15 K (kcal/mol): -1860.0941807591
Atomization enthalpy at 298.15 K (kcal/mol): -1871.356712291
Atomization free energy at 298.15 K (kcal/mol): -1715.430765935