Molecule SMILES: C1CC1OCCO
Rotational constants A, B, C (GHz): 6.31557, 1.34826, 1.27793
Dipole moment mu (Debye): 2.0862
Isotropic polarizability alpha (Bohr^3): 61.2
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3413
Electronic spatial extent r2 (Bohr^2): 978.7322
Zero-point vibrational energy (Hartree): 0.147517
Internal energy at 0 K (Hartree): -346.822341
Internal energy at 298.15 K (Hartree): -346.814544
Enthalpy at 298.15 K (Hartree): -346.8136
Free energy at 298.15 K (Hartree): -346.855126
Heat capacity at 298.15 K (cal/mol K): 27.846
Atomization energy at 0 K (kcal/mol): -1541.534216837
Atomization energy at 298.15 K (kcal/mol): -1551.7500633571
Atomization enthalpy at 298.15 K (kcal/mol): -1561.234234383
Atomization free energy at 298.15 K (kcal/mol): -1430.850414363