Molecule SMILES: CCC1(CCOCC1)O
Rotational constants A, B, C (GHz): 3.03591, 1.14326, 1.03286
Dipole moment mu (Debye): 1.9682
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1289.8154
Zero-point vibrational energy (Hartree): 0.206257
Internal energy at 0 K (Hartree): -425.442389
Internal energy at 298.15 K (Hartree): -425.433014
Enthalpy at 298.15 K (Hartree): -425.43207
Free energy at 298.15 K (Hartree): -425.475983
Heat capacity at 298.15 K (cal/mol K): 36.723
Atomization energy at 0 K (kcal/mol): -2122.2385755451
Atomization energy at 298.15 K (kcal/mol): -2136.7967843451
Atomization enthalpy at 298.15 K (kcal/mol): -2149.837676383
Atomization free energy at 298.15 K (kcal/mol): -1967.066267498